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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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/8uo6-4bf424ce/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uo6-4bf424ce/inputs/seq.fa: 1 curr_seq: _GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCGGAUAGCUCAGUCGGUAGAGCAGCGGGCACUAUGGGCGCAGUGUCAAUGGACGCUGACGGUACAGGCCAGACAAUUAUUGUCUGGUAUAGUGCCCGCGGGUCCAGGGUUCAAGUCCCUGUUCGGGCGCCA 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 134 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: 675 n_atoms_counter: 675 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((........)))).(((((((((((...(((((((((....))))))).)).......(((((((.....))))))).))))))))))).....(((((.......))))))))))))...._ chain: 1: _..................(..............................................................................................)...................._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 45, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 44, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 43, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 42, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 76, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 75, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 74, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 73, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 72, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 71, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 70, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 31, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 30, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 29, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 28, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 27, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 26, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 18, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 113 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 134.000000 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: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (S_DIST_RNA) chem. 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: 2982.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2982.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791893 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.000 local terms energy: -521.706891 where: bonds (distance) C4'-P energy: -130.191 bonds (distance) P-C4' energy: -120.778 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 3522.545 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1055.698381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.718284 (E_RNA) where: Base-Base interactions energy: -713.640 where: short stacking energy: -297.713 Base-Backbone interact. energy: -1.406 local terms energy: -379.673131 where: bonds (distance) C4'-P energy: -94.996 bonds (distance) P-C4' energy: -87.957 flat angles C4'-P-C4' energy: -80.798 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 39.020 (S_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: -804.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.473430 (E_RNA) where: Base-Base interactions energy: -600.735 where: short stacking energy: -252.313 Base-Backbone interact. energy: 2.059 local terms energy: -340.797801 where: bonds (distance) C4'-P energy: -81.859 bonds (distance) P-C4' energy: -84.432 flat angles C4'-P-C4' energy: -80.230 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 135.203 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -827.038746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.038746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.250565 (E_RNA) where: Base-Base interactions energy: -612.643 where: short stacking energy: -252.956 Base-Backbone interact. energy: -1.485 local terms energy: -303.122104 where: bonds (distance) C4'-P energy: -64.214 bonds (distance) P-C4' energy: -85.002 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 90.212 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -764.811432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.811432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.901741 (E_RNA) where: Base-Base interactions energy: -543.564 where: short stacking energy: -233.793 Base-Backbone interact. energy: -1.054 local terms energy: -321.283974 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -83.094 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -51.151 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 101.090 (S_DIST_RNA) chem. 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: -839.954476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.954476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.839666 (E_RNA) where: Base-Base interactions energy: -642.911 where: short stacking energy: -254.273 Base-Backbone interact. energy: -0.354 local terms energy: -307.574119 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -84.531 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 110.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -711.558060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.558060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.168695 (E_RNA) where: Base-Base interactions energy: -530.823 where: short stacking energy: -205.701 Base-Backbone interact. energy: -0.196 local terms energy: -296.150170 where: bonds (distance) C4'-P energy: -82.740 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 115.611 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -659.609470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.609470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.927330 (E_RNA) where: Base-Base interactions energy: -519.364 where: short stacking energy: -236.597 Base-Backbone interact. energy: -1.566 local terms energy: -268.997278 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 130.318 (S_DIST_RNA) chem. 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: -692.913504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.913504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.641725 (E_RNA) where: Base-Base interactions energy: -478.806 where: short stacking energy: -206.702 Base-Backbone interact. energy: -1.266 local terms energy: -301.569941 where: bonds (distance) C4'-P energy: -72.272 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 88.728 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -684.817429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.817429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.340458 (E_RNA) where: Base-Base interactions energy: -544.769 where: short stacking energy: -227.202 Base-Backbone interact. energy: -1.716 local terms energy: -238.855783 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 100.523 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -595.422134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.852604 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -166.288 Base-Backbone interact. energy: 0.024 local terms energy: -263.024503 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 73.430 (S_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: -1176.024075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.024075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.281252 (E_RNA) where: Base-Base interactions energy: -822.567 where: short stacking energy: -330.526 Base-Backbone interact. energy: -1.951 local terms energy: -381.763424 where: bonds (distance) C4'-P energy: -82.875 bonds (distance) P-C4' energy: -81.223 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: 30.257 (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: 3 Temperature: 0.950000 Total energy: -1006.884091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.884091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.612805 (E_RNA) where: Base-Base interactions energy: -716.847 where: short stacking energy: -277.431 Base-Backbone interact. energy: -0.850 local terms energy: -358.915502 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -89.658 flat angles C4'-P-C4' energy: -86.889 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 69.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -997.199080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.199080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.863237 (E_RNA) where: Base-Base interactions energy: -726.389 where: short stacking energy: -299.965 Base-Backbone interact. energy: -1.038 local terms energy: -353.436595 where: bonds (distance) C4'-P energy: -76.740 bonds (distance) P-C4' energy: -85.183 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 83.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1004.576886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.576886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.328897 (E_RNA) where: Base-Base interactions energy: -756.065 where: short stacking energy: -317.381 Base-Backbone interact. energy: 0.733 local terms energy: -344.997247 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -76.370 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 95.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -864.631679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.631679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.366459 (E_RNA) where: Base-Base interactions energy: -615.339 where: short stacking energy: -242.659 Base-Backbone interact. energy: -1.819 local terms energy: -290.209344 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -79.170 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 42.735 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -906.597284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.597284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.847499 (E_RNA) where: Base-Base interactions energy: -672.598 where: short stacking energy: -284.033 Base-Backbone interact. energy: -1.144 local terms energy: -300.104920 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: 67.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -750.508435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.508435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.324110 (E_RNA) where: Base-Base interactions energy: -514.982 where: short stacking energy: -219.878 Base-Backbone interact. energy: -2.564 local terms energy: -307.778059 where: bonds (distance) C4'-P energy: -70.972 bonds (distance) P-C4' energy: -75.042 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 74.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -884.977002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.977002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.748681 (E_RNA) where: Base-Base interactions energy: -664.791 where: short stacking energy: -269.884 Base-Backbone interact. energy: 3.801 local terms energy: -285.759265 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 61.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -859.170121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.170121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.369025 (E_RNA) where: Base-Base interactions energy: -622.723 where: short stacking energy: -252.267 Base-Backbone interact. energy: -1.704 local terms energy: -283.941349 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 49.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -788.764785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.764785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.162652 (E_RNA) where: Base-Base interactions energy: -523.692 where: short stacking energy: -220.064 Base-Backbone interact. energy: -3.379 local terms energy: -309.091718 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: 47.398 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1233.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.943117 (E_RNA) where: Base-Base interactions energy: -875.512 where: short stacking energy: -349.005 Base-Backbone interact. energy: -1.004 local terms energy: -381.426728 where: bonds (distance) C4'-P energy: -82.367 bonds (distance) P-C4' energy: -83.688 flat angles C4'-P-C4' energy: -88.014 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -79.500 Dist. restrs. and SS energy: 24.042 (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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1134.635016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.635016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.753729 (E_RNA) where: Base-Base interactions energy: -827.028 where: short stacking energy: -320.341 Base-Backbone interact. energy: -3.352 local terms energy: -356.373864 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -83.338 flat angles C4'-P-C4' energy: -88.043 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 52.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1086.268476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.268476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.774705 (E_RNA) where: Base-Base interactions energy: -786.310 where: short stacking energy: -312.129 Base-Backbone interact. energy: -0.427 local terms energy: -377.037079 where: bonds (distance) C4'-P energy: -88.136 bonds (distance) P-C4' energy: -84.220 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 77.506 (S_DIST_RNA) chem. 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: -1048.409235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.409235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.885729 (E_RNA) where: Base-Base interactions energy: -776.790 where: short stacking energy: -322.795 Base-Backbone interact. energy: 1.552 local terms energy: -357.648046 where: bonds (distance) C4'-P energy: -80.600 bonds (distance) P-C4' energy: -86.546 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 84.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1002.108229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.108229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.877578 (E_RNA) where: Base-Base interactions energy: -707.191 where: short stacking energy: -285.895 Base-Backbone interact. energy: -1.529 local terms energy: -348.157561 where: bonds (distance) C4'-P energy: -78.409 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 54.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -900.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.299433 (E_RNA) where: Base-Base interactions energy: -620.213 where: short stacking energy: -255.842 Base-Backbone interact. energy: -1.708 local terms energy: -315.378404 where: bonds (distance) C4'-P energy: -90.596 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 36.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -981.876293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.876293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.928446 (E_RNA) where: Base-Base interactions energy: -720.111 where: short stacking energy: -280.180 Base-Backbone interact. energy: -1.021 local terms energy: -296.796275 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 36.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -909.556167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.556167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.074700 (E_RNA) where: Base-Base interactions energy: -656.174 where: short stacking energy: -275.286 Base-Backbone interact. energy: 4.632 local terms energy: -298.533033 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 40.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -889.409911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.409911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.538335 (E_RNA) where: Base-Base interactions energy: -633.253 where: short stacking energy: -276.559 Base-Backbone interact. energy: -0.632 local terms energy: -317.652849 where: bonds (distance) C4'-P energy: -76.515 bonds (distance) P-C4' energy: -80.262 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 62.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -845.318470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.318470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.230753 (E_RNA) where: Base-Base interactions energy: -595.913 where: short stacking energy: -261.557 Base-Backbone interact. energy: 1.335 local terms energy: -289.652810 where: bonds (distance) C4'-P energy: -73.212 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 38.912 (S_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: -1261.269936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.269936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.707003 (E_RNA) where: Base-Base interactions energy: -885.172 where: short stacking energy: -373.926 Base-Backbone interact. energy: 1.008 local terms energy: -397.543248 where: bonds (distance) C4'-P energy: -79.661 bonds (distance) P-C4' energy: -82.775 flat angles C4'-P-C4' energy: -95.998 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -92.198 Dist. restrs. and SS energy: 20.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1138.174609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.174609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.162456 (E_RNA) where: Base-Base interactions energy: -805.196 where: short stacking energy: -307.261 Base-Backbone interact. energy: -0.901 local terms energy: -386.065826 where: bonds (distance) C4'-P energy: -77.243 bonds (distance) P-C4' energy: -90.773 flat angles C4'-P-C4' energy: -91.153 flat angles P-C4'-P energy: -62.670 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 53.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1165.727608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.727608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.009289 (E_RNA) where: Base-Base interactions energy: -868.424 where: short stacking energy: -329.127 Base-Backbone interact. energy: -2.532 local terms energy: -350.053861 where: bonds (distance) C4'-P energy: -83.219 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: 55.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1073.769945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.769945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.363409 (E_RNA) where: Base-Base interactions energy: -762.902 where: short stacking energy: -299.154 Base-Backbone interact. energy: 1.641 local terms energy: -357.102996 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -80.617 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -52.234 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 44.593 (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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1055.082413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.082413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.808213 (E_RNA) where: Base-Base interactions energy: -754.817 where: short stacking energy: -305.573 Base-Backbone interact. energy: -1.704 local terms energy: -333.286918 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -90.482 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 34.726 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1025.421107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.421107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.023787 (E_RNA) where: Base-Base interactions energy: -743.500 where: short stacking energy: -285.326 Base-Backbone interact. energy: 1.700 local terms energy: -317.224068 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -75.247 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 33.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -975.014817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.014817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.430557 (E_RNA) where: Base-Base interactions energy: -695.550 where: short stacking energy: -280.871 Base-Backbone interact. energy: -0.651 local terms energy: -303.229667 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 24.416 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -974.408089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.408089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.207059 (E_RNA) where: Base-Base interactions energy: -716.926 where: short stacking energy: -297.901 Base-Backbone interact. energy: -2.039 local terms energy: -289.242513 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 33.799 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1037.240174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.240174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.386086 (E_RNA) where: Base-Base interactions energy: -757.083 where: short stacking energy: -312.638 Base-Backbone interact. energy: 0.579 local terms energy: -316.881837 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 36.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -896.308086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.308086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.407484 (E_RNA) where: Base-Base interactions energy: -642.513 where: short stacking energy: -264.061 Base-Backbone interact. energy: 2.934 local terms energy: -281.828091 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 25.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1264.444946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.444946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.344657 (E_RNA) where: Base-Base interactions energy: -887.423 where: short stacking energy: -379.130 Base-Backbone interact. energy: -2.764 local terms energy: -396.157160 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -92.101 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: 21.900 (S_DIST_RNA) chem. 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: -1217.030681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.030681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.236054 (E_RNA) where: Base-Base interactions energy: -882.539 where: short stacking energy: -350.291 Base-Backbone interact. energy: -1.145 local terms energy: -359.552203 where: bonds (distance) C4'-P energy: -81.334 bonds (distance) P-C4' energy: -87.301 flat angles C4'-P-C4' energy: -77.318 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 26.205 (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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1183.384472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.384472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.540563 (E_RNA) where: Base-Base interactions energy: -871.185 where: short stacking energy: -353.938 Base-Backbone interact. energy: -2.120 local terms energy: -367.235604 where: bonds (distance) C4'-P energy: -79.353 bonds (distance) P-C4' energy: -80.759 flat angles C4'-P-C4' energy: -82.897 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -73.855 Dist. restrs. and SS energy: 57.156 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1132.988351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.988351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.146622 (E_RNA) where: Base-Base interactions energy: -801.261 where: short stacking energy: -328.268 Base-Backbone interact. energy: 1.707 local terms energy: -374.592620 where: bonds (distance) C4'-P energy: -87.733 bonds (distance) P-C4' energy: -83.737 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: 41.158 (S_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: -1108.918348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.918348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.061365 (E_RNA) where: Base-Base interactions energy: -799.786 where: short stacking energy: -315.450 Base-Backbone interact. energy: 0.856 local terms energy: -333.130531 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: 23.143 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1038.760092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.760092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.907504 (E_RNA) where: Base-Base interactions energy: -725.054 where: short stacking energy: -295.554 Base-Backbone interact. energy: -1.035 local terms energy: -339.819193 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -84.462 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -74.680 Dist. restrs. and SS energy: 27.147 (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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1052.749767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.749767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.639924 (E_RNA) where: Base-Base interactions energy: -742.278 where: short stacking energy: -282.436 Base-Backbone interact. energy: -3.170 local terms energy: -322.191757 where: bonds (distance) C4'-P energy: -84.863 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 14.890 (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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1008.528352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.528352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.370505 (E_RNA) where: Base-Base interactions energy: -723.611 where: short stacking energy: -295.312 Base-Backbone interact. energy: -2.073 local terms energy: -306.685904 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 23.842 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1070.352248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.352248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.666759 (E_RNA) where: Base-Base interactions energy: -781.917 where: short stacking energy: -331.805 Base-Backbone interact. energy: -1.582 local terms energy: -328.168188 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -78.881 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -89.241 Dist. restrs. and SS energy: 41.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -940.752785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.752785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.631592 (E_RNA) where: Base-Base interactions energy: -693.349 where: short stacking energy: -258.090 Base-Backbone interact. energy: 2.804 local terms energy: -269.086675 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 18.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1271.037747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.037747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.938942 (E_RNA) where: Base-Base interactions energy: -880.154 where: short stacking energy: -344.322 Base-Backbone interact. energy: -1.421 local terms energy: -405.364361 where: bonds (distance) C4'-P energy: -84.207 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -90.766 flat angles P-C4'-P energy: -65.365 tors. eta vs tors. theta energy: -91.153 Dist. restrs. and SS energy: 15.901 (S_DIST_RNA) chem. 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: -1238.945559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.945559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.097543 (E_RNA) where: Base-Base interactions energy: -890.072 where: short stacking energy: -338.278 Base-Backbone interact. energy: -1.302 local terms energy: -375.723322 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -83.736 flat angles C4'-P-C4' energy: -83.198 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 28.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1173.886520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.886520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.290664 (E_RNA) where: Base-Base interactions energy: -844.947 where: short stacking energy: -341.008 Base-Backbone interact. energy: -2.471 local terms energy: -373.873234 where: bonds (distance) C4'-P energy: -82.981 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -79.701 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: 47.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1159.457932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.457932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.605921 (E_RNA) where: Base-Base interactions energy: -824.962 where: short stacking energy: -337.832 Base-Backbone interact. energy: -0.944 local terms energy: -355.699373 where: bonds (distance) C4'-P energy: -82.017 bonds (distance) P-C4' energy: -84.915 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: 22.148 (S_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: -1192.693463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.693463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.246060 (E_RNA) where: Base-Base interactions energy: -843.428 where: short stacking energy: -349.797 Base-Backbone interact. energy: -2.707 local terms energy: -383.110557 where: bonds (distance) C4'-P energy: -83.289 bonds (distance) P-C4' energy: -90.334 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -84.460 Dist. restrs. and SS energy: 36.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1111.729720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.729720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.264446 (E_RNA) where: Base-Base interactions energy: -815.197 where: short stacking energy: -321.691 Base-Backbone interact. energy: -4.904 local terms energy: -308.163103 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -67.063 Dist. restrs. and SS energy: 16.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1036.888012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.888012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.733119 (E_RNA) where: Base-Base interactions energy: -713.678 where: short stacking energy: -294.583 Base-Backbone interact. energy: -1.482 local terms energy: -354.573193 where: bonds (distance) C4'-P energy: -75.081 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: 32.845 (S_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: -1107.171404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.171404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.593694 (E_RNA) where: Base-Base interactions energy: -795.751 where: short stacking energy: -333.622 Base-Backbone interact. energy: -1.041 local terms energy: -332.801051 where: bonds (distance) C4'-P energy: -74.783 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 22.422 (S_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: 7 Temperature: 1.300000 Total energy: -975.001370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.001370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.708268 (E_RNA) where: Base-Base interactions energy: -710.139 where: short stacking energy: -300.182 Base-Backbone interact. energy: -0.248 local terms energy: -306.321562 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -73.125 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 41.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -932.242900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.242900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.248347 (E_RNA) where: Base-Base interactions energy: -644.354 where: short stacking energy: -264.255 Base-Backbone interact. energy: -0.148 local terms energy: -309.745944 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 22.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1292.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.002710 (E_RNA) where: Base-Base interactions energy: -903.327 where: short stacking energy: -370.478 Base-Backbone interact. energy: 1.108 local terms energy: -412.783325 where: bonds (distance) C4'-P energy: -84.083 bonds (distance) P-C4' energy: -79.900 flat angles C4'-P-C4' energy: -96.936 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: 22.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1257.014860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.014860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.125228 (E_RNA) where: Base-Base interactions energy: -911.041 where: short stacking energy: -341.917 Base-Backbone interact. energy: -2.233 local terms energy: -363.851852 where: bonds (distance) C4'-P energy: -77.693 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -82.544 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 20.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1184.039922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.584877 (E_RNA) where: Base-Base interactions energy: -843.485 where: short stacking energy: -350.502 Base-Backbone interact. energy: -2.263 local terms energy: -376.837314 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -84.525 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -78.628 Dist. restrs. and SS energy: 38.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1212.269684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.269684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.106652 (E_RNA) where: Base-Base interactions energy: -861.229 where: short stacking energy: -338.903 Base-Backbone interact. energy: -4.242 local terms energy: -360.636156 where: bonds (distance) C4'-P energy: -76.732 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -82.188 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -87.358 Dist. restrs. and SS energy: 13.837 (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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1226.710958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.710958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.253881 (E_RNA) where: Base-Base interactions energy: -872.997 where: short stacking energy: -373.109 Base-Backbone interact. energy: -3.378 local terms energy: -378.879334 where: bonds (distance) C4'-P energy: -75.587 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -80.481 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: 28.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1151.995724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.995724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.141690 (E_RNA) where: Base-Base interactions energy: -798.426 where: short stacking energy: -331.140 Base-Backbone interact. energy: -0.152 local terms energy: -377.563578 where: bonds (distance) C4'-P energy: -85.700 bonds (distance) P-C4' energy: -83.909 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: 24.146 (S_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: -1156.038450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.038450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.458597 (E_RNA) where: Base-Base interactions energy: -834.974 where: short stacking energy: -326.263 Base-Backbone interact. energy: -1.866 local terms energy: -331.618520 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -81.909 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1016.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.966043 (E_RNA) where: Base-Base interactions energy: -723.559 where: short stacking energy: -299.331 Base-Backbone interact. energy: 1.334 local terms energy: -322.741434 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -79.555 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 28.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1034.842261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.842261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.210975 (E_RNA) where: Base-Base interactions energy: -772.112 where: short stacking energy: -329.218 Base-Backbone interact. energy: -2.672 local terms energy: -297.426144 where: bonds (distance) C4'-P energy: -78.265 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 37.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1060.087620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.087620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.647544 (E_RNA) where: Base-Base interactions energy: -774.986 where: short stacking energy: -307.915 Base-Backbone interact. energy: -1.748 local terms energy: -301.912769 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -75.429 Dist. restrs. and SS energy: 18.560 (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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1319.502109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.502109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.513132 (E_RNA) where: Base-Base interactions energy: -941.371 where: short stacking energy: -380.137 Base-Backbone interact. energy: 1.498 local terms energy: -401.640173 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -86.921 flat angles C4'-P-C4' energy: -91.242 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -88.560 Dist. restrs. and SS energy: 22.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1273.550245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.550245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.561708 (E_RNA) where: Base-Base interactions energy: -925.273 where: short stacking energy: -381.710 Base-Backbone interact. energy: -2.479 local terms energy: -355.809452 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -84.672 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -57.817 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1232.269057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.269057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.321637 (E_RNA) where: Base-Base interactions energy: -870.624 where: short stacking energy: -356.365 Base-Backbone interact. energy: -0.430 local terms energy: -393.268396 where: bonds (distance) C4'-P energy: -81.448 bonds (distance) P-C4' energy: -83.201 flat angles C4'-P-C4' energy: -90.708 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -86.409 Dist. restrs. and SS energy: 32.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1273.139927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.139927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.886096 (E_RNA) where: Base-Base interactions energy: -934.899 where: short stacking energy: -369.857 Base-Backbone interact. energy: 5.474 local terms energy: -361.460821 where: bonds (distance) C4'-P energy: -71.109 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -86.976 Dist. restrs. and SS energy: 17.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1267.142246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.142246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.228992 (E_RNA) where: Base-Base interactions energy: -921.756 where: short stacking energy: -356.753 Base-Backbone interact. energy: -2.445 local terms energy: -373.027830 where: bonds (distance) C4'-P energy: -67.279 bonds (distance) P-C4' energy: -84.784 flat angles C4'-P-C4' energy: -80.938 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -92.153 Dist. restrs. and SS energy: 30.087 (S_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: 9 Temperature: 1.150000 Total energy: -1221.359566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.359566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.563347 (E_RNA) where: Base-Base interactions energy: -856.219 where: short stacking energy: -373.358 Base-Backbone interact. energy: -2.126 local terms energy: -379.217871 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -85.336 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 16.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1162.858942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.858942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.123936 (E_RNA) where: Base-Base interactions energy: -825.179 where: short stacking energy: -329.603 Base-Backbone interact. energy: -2.166 local terms energy: -352.779648 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: 17.265 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1116.043730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.043730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.055360 (E_RNA) where: Base-Base interactions energy: -780.986 where: short stacking energy: -345.631 Base-Backbone interact. energy: -2.036 local terms energy: -355.032942 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -86.714 Dist. restrs. and SS energy: 22.012 (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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1012.890587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.890587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.172237 (E_RNA) where: Base-Base interactions energy: -710.431 where: short stacking energy: -273.368 Base-Backbone interact. energy: -1.164 local terms energy: -322.577579 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 21.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1097.594406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.594406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.398510 (E_RNA) where: Base-Base interactions energy: -797.472 where: short stacking energy: -342.095 Base-Backbone interact. energy: -0.389 local terms energy: -318.537511 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -79.928 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -81.107 Dist. restrs. and SS energy: 18.804 (S_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: 10 Temperature: 0.900000 Total energy: -1364.936476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.799689 (E_RNA) where: Base-Base interactions energy: -979.139 where: short stacking energy: -391.133 Base-Backbone interact. energy: -1.800 local terms energy: -402.860352 where: bonds (distance) C4'-P energy: -85.943 bonds (distance) P-C4' energy: -78.131 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -55.121 tors. eta vs tors. theta energy: -92.767 Dist. restrs. and SS energy: 18.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1333.066838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.066838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.308365 (E_RNA) where: Base-Base interactions energy: -966.042 where: short stacking energy: -376.233 Base-Backbone interact. energy: -1.474 local terms energy: -385.792290 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -80.646 flat angles C4'-P-C4' energy: -93.721 flat angles P-C4'-P energy: -60.839 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 20.242 (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: 10 Temperature: 1.000000 Total energy: -1361.781021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.781021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.501349 (E_RNA) where: Base-Base interactions energy: -1002.833 where: short stacking energy: -418.191 Base-Backbone interact. energy: -1.743 local terms energy: -383.925728 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -86.025 flat angles C4'-P-C4' energy: -86.331 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 26.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1216.200521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.200521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.433954 (E_RNA) where: Base-Base interactions energy: -867.569 where: short stacking energy: -346.960 Base-Backbone interact. energy: -0.188 local terms energy: -374.676596 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -90.508 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -86.714 Dist. restrs. and SS energy: 26.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1304.096460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.096460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.227525 (E_RNA) where: Base-Base interactions energy: -926.591 where: short stacking energy: -393.520 Base-Backbone interact. energy: -2.200 local terms energy: -391.437111 where: bonds (distance) C4'-P energy: -70.044 bonds (distance) P-C4' energy: -88.606 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -54.198 tors. eta vs tors. theta energy: -97.151 Dist. restrs. and SS energy: 16.131 (S_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: -1236.284462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.284462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.509559 (E_RNA) where: Base-Base interactions energy: -895.780 where: short stacking energy: -363.405 Base-Backbone interact. energy: 2.091 local terms energy: -381.820296 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -98.059 Dist. restrs. and SS energy: 39.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1162.315818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.315818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.015225 (E_RNA) where: Base-Base interactions energy: -814.247 where: short stacking energy: -337.361 Base-Backbone interact. energy: -3.730 local terms energy: -362.037618 where: bonds (distance) C4'-P energy: -78.811 bonds (distance) P-C4' energy: -78.914 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: 17.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1112.137578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.137578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.939127 (E_RNA) where: Base-Base interactions energy: -795.300 where: short stacking energy: -330.525 Base-Backbone interact. energy: 0.293 local terms energy: -340.931604 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -77.587 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 23.802 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1133.905060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.905060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.542750 (E_RNA) where: Base-Base interactions energy: -791.054 where: short stacking energy: -319.149 Base-Backbone interact. energy: -0.024 local terms energy: -363.464182 where: bonds (distance) C4'-P energy: -81.028 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -86.488 Dist. restrs. and SS energy: 20.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -975.053933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.053933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.355852 (E_RNA) where: Base-Base interactions energy: -680.565 where: short stacking energy: -270.103 Base-Backbone interact. energy: 4.350 local terms energy: -319.141009 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -75.743 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -81.600 Dist. restrs. and SS energy: 20.302 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1388.474043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.474043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.328028 (E_RNA) where: Base-Base interactions energy: -998.085 where: short stacking energy: -385.772 Base-Backbone interact. energy: 1.785 local terms energy: -407.028098 where: bonds (distance) C4'-P energy: -83.336 bonds (distance) P-C4' energy: -75.613 flat angles C4'-P-C4' energy: -90.015 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -95.819 Dist. restrs. and SS energy: 14.854 (S_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: -1372.833920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.833920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.162108 (E_RNA) where: Base-Base interactions energy: -993.991 where: short stacking energy: -402.618 Base-Backbone interact. energy: -1.408 local terms energy: -402.763611 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -79.708 flat angles C4'-P-C4' energy: -84.650 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -100.674 Dist. restrs. and SS energy: 25.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1296.307006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.307006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.579942 (E_RNA) where: Base-Base interactions energy: -935.870 where: short stacking energy: -362.422 Base-Backbone interact. energy: -1.179 local terms energy: -377.530732 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -61.763 tors. eta vs tors. theta energy: -87.778 Dist. restrs. and SS energy: 18.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1373.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.492191 (E_RNA) where: Base-Base interactions energy: -989.038 where: short stacking energy: -404.040 Base-Backbone interact. energy: 1.246 local terms energy: -392.700468 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -72.959 flat angles C4'-P-C4' energy: -87.397 flat angles P-C4'-P energy: -57.685 tors. eta vs tors. theta energy: -99.167 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1206.434207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.434207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.806142 (E_RNA) where: Base-Base interactions energy: -851.601 where: short stacking energy: -347.209 Base-Backbone interact. energy: -2.210 local terms energy: -379.994582 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -86.638 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -85.314 Dist. restrs. and SS energy: 27.372 (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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1263.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.560638 (E_RNA) where: Base-Base interactions energy: -915.694 where: short stacking energy: -346.422 Base-Backbone interact. energy: -1.795 local terms energy: -377.071552 where: bonds (distance) C4'-P energy: -74.767 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -86.992 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -92.458 Dist. restrs. and SS energy: 31.156 (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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1209.877730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.877730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.630739 (E_RNA) where: Base-Base interactions energy: -846.970 where: short stacking energy: -338.573 Base-Backbone interact. energy: -2.162 local terms energy: -367.498747 where: bonds (distance) C4'-P energy: -82.623 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -89.945 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1127.705605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.354432 (E_RNA) where: Base-Base interactions energy: -811.741 where: short stacking energy: -330.001 Base-Backbone interact. energy: -2.420 local terms energy: -345.192785 where: bonds (distance) C4'-P energy: -68.758 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: 31.649 (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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1118.092408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.092408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.451082 (E_RNA) where: Base-Base interactions energy: -804.398 where: short stacking energy: -313.326 Base-Backbone interact. energy: 2.505 local terms energy: -324.557213 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -77.250 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -990.248598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.248598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.707268 (E_RNA) where: Base-Base interactions energy: -738.071 where: short stacking energy: -297.802 Base-Backbone interact. energy: -0.675 local terms energy: -266.961354 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1393.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.143271 (E_RNA) where: Base-Base interactions energy: -989.477 where: short stacking energy: -391.430 Base-Backbone interact. energy: 0.002 local terms energy: -418.668731 where: bonds (distance) C4'-P energy: -78.957 bonds (distance) P-C4' energy: -87.384 flat angles C4'-P-C4' energy: -94.821 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -98.511 Dist. restrs. and SS energy: 14.255 (S_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: 12 Temperature: 0.950000 Total energy: -1377.651456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.651456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.909058 (E_RNA) where: Base-Base interactions energy: -980.811 where: short stacking energy: -404.546 Base-Backbone interact. energy: -3.844 local terms energy: -413.253975 where: bonds (distance) C4'-P energy: -77.253 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -87.193 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -105.482 Dist. restrs. and SS energy: 20.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1426.060773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.060773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.976910 (E_RNA) where: Base-Base interactions energy: -1009.083 where: short stacking energy: -403.663 Base-Backbone interact. energy: -3.800 local terms energy: -421.094250 where: bonds (distance) C4'-P energy: -78.231 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -94.937 flat angles P-C4'-P energy: -63.107 tors. eta vs tors. theta energy: -105.238 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1277.545890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.545890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.403746 (E_RNA) where: Base-Base interactions energy: -931.472 where: short stacking energy: -365.298 Base-Backbone interact. energy: -0.245 local terms energy: -363.686951 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -78.569 flat angles C4'-P-C4' energy: -81.804 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 17.858 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1296.078848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.078848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.031655 (E_RNA) where: Base-Base interactions energy: -913.408 where: short stacking energy: -381.099 Base-Backbone interact. energy: -5.659 local terms energy: -398.965361 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -93.398 flat angles C4'-P-C4' energy: -84.869 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -101.125 Dist. restrs. and SS energy: 21.953 (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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1172.679151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.679151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.959800 (E_RNA) where: Base-Base interactions energy: -830.075 where: short stacking energy: -345.790 Base-Backbone interact. energy: 4.631 local terms energy: -375.516233 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -84.899 Dist. restrs. and SS energy: 28.281 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1251.128186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.128186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.710152 (E_RNA) where: Base-Base interactions energy: -893.424 where: short stacking energy: -360.655 Base-Backbone interact. energy: -1.233 local terms energy: -367.053097 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -90.636 Dist. restrs. and SS energy: 10.582 (S_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: 12 Temperature: 1.250000 Total energy: -1089.396359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.396359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.829416 (E_RNA) where: Base-Base interactions energy: -793.214 where: short stacking energy: -298.083 Base-Backbone interact. energy: -2.991 local terms energy: -322.624347 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -81.225 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 29.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1132.956494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.956494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.714143 (E_RNA) where: Base-Base interactions energy: -775.298 where: short stacking energy: -308.291 Base-Backbone interact. energy: 0.446 local terms energy: -364.862130 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -83.453 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1038.316042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.316042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.045474 (E_RNA) where: Base-Base interactions energy: -744.488 where: short stacking energy: -297.904 Base-Backbone interact. energy: -0.707 local terms energy: -307.851092 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 14.729 (S_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: 13 Temperature: 0.900000 Total energy: -1364.408537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.408537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.656354 (E_RNA) where: Base-Base interactions energy: -979.134 where: short stacking energy: -374.463 Base-Backbone interact. energy: 1.434 local terms energy: -398.956602 where: bonds (distance) C4'-P energy: -87.156 bonds (distance) P-C4' energy: -82.080 flat angles C4'-P-C4' energy: -85.944 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -89.949 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1442.924752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.924752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.725513 (E_RNA) where: Base-Base interactions energy: -1032.816 where: short stacking energy: -427.922 Base-Backbone interact. energy: -2.077 local terms energy: -414.832636 where: bonds (distance) C4'-P energy: -77.846 bonds (distance) P-C4' energy: -81.567 flat angles C4'-P-C4' energy: -86.163 flat angles P-C4'-P energy: -59.262 tors. eta vs tors. theta energy: -109.994 Dist. restrs. and SS energy: 6.801 (S_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: 13 Temperature: 1.000000 Total energy: -1342.494924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.494924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.727922 (E_RNA) where: Base-Base interactions energy: -957.015 where: short stacking energy: -402.112 Base-Backbone interact. energy: 1.901 local terms energy: -406.613439 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -85.255 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -97.909 Dist. restrs. and SS energy: 19.233 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1351.336513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.336513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.414516 (E_RNA) where: Base-Base interactions energy: -969.354 where: short stacking energy: -380.078 Base-Backbone interact. energy: -2.993 local terms energy: -399.066962 where: bonds (distance) C4'-P energy: -75.678 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -92.004 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -103.093 Dist. restrs. and SS energy: 20.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1266.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.344565 (E_RNA) where: Base-Base interactions energy: -895.801 where: short stacking energy: -373.959 Base-Backbone interact. energy: 1.765 local terms energy: -385.308576 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -88.401 flat angles P-C4'-P energy: -55.460 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1280.667957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.667957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.972664 (E_RNA) where: Base-Base interactions energy: -903.317 where: short stacking energy: -393.083 Base-Backbone interact. energy: -1.298 local terms energy: -381.358165 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -72.844 flat angles C4'-P-C4' energy: -85.262 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1127.821056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.703823 (E_RNA) where: Base-Base interactions energy: -808.343 where: short stacking energy: -342.203 Base-Backbone interact. energy: -0.374 local terms energy: -337.986510 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -91.083 Dist. restrs. and SS energy: 18.883 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1177.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.014356 (E_RNA) where: Base-Base interactions energy: -819.076 where: short stacking energy: -326.690 Base-Backbone interact. energy: -1.506 local terms energy: -366.432040 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -87.180 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1079.344843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.344843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.222132 (E_RNA) where: Base-Base interactions energy: -767.857 where: short stacking energy: -317.812 Base-Backbone interact. energy: -2.298 local terms energy: -343.066439 where: bonds (distance) C4'-P energy: -81.045 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -91.642 Dist. restrs. and SS energy: 33.877 (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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1073.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.185257 (E_RNA) where: Base-Base interactions energy: -753.029 where: short stacking energy: -281.039 Base-Backbone interact. energy: 2.496 local terms energy: -339.652143 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -87.420 flat angles C4'-P-C4' energy: -82.706 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 16.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1494.925709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.925709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.020774 (E_RNA) where: Base-Base interactions energy: -1057.115 where: short stacking energy: -440.362 Base-Backbone interact. energy: -1.612 local terms energy: -445.293482 where: bonds (distance) C4'-P energy: -83.831 bonds (distance) P-C4' energy: -87.469 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -64.224 tors. eta vs tors. theta energy: -112.412 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1346.008532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.008532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.716394 (E_RNA) where: Base-Base interactions energy: -973.735 where: short stacking energy: -396.018 Base-Backbone interact. energy: -3.895 local terms energy: -386.086038 where: bonds (distance) C4'-P energy: -73.333 bonds (distance) P-C4' energy: -88.199 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -59.814 tors. eta vs tors. theta energy: -88.284 Dist. restrs. and SS energy: 17.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1404.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.389732 (E_RNA) where: Base-Base interactions energy: -1010.783 where: short stacking energy: -405.793 Base-Backbone interact. energy: -0.996 local terms energy: -411.611185 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -84.857 flat angles C4'-P-C4' energy: -95.758 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 18.701 (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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1370.717630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.717630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.956813 (E_RNA) where: Base-Base interactions energy: -993.069 where: short stacking energy: -404.668 Base-Backbone interact. energy: 5.492 local terms energy: -396.380175 where: bonds (distance) C4'-P energy: -83.775 bonds (distance) P-C4' energy: -78.441 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -95.992 Dist. restrs. and SS energy: 13.239 (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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1327.240830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.240830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.210020 (E_RNA) where: Base-Base interactions energy: -952.311 where: short stacking energy: -395.071 Base-Backbone interact. energy: -4.680 local terms energy: -377.219300 where: bonds (distance) C4'-P energy: -75.878 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -104.585 Dist. restrs. and SS energy: 6.969 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1259.003748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.003748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.978170 (E_RNA) where: Base-Base interactions energy: -910.398 where: short stacking energy: -351.470 Base-Backbone interact. energy: -0.526 local terms energy: -361.053986 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -85.865 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1237.279621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.279621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.393839 (E_RNA) where: Base-Base interactions energy: -886.085 where: short stacking energy: -334.112 Base-Backbone interact. energy: -0.205 local terms energy: -359.103941 where: bonds (distance) C4'-P energy: -77.072 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -94.835 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1081.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.120123 (E_RNA) where: Base-Base interactions energy: -758.162 where: short stacking energy: -306.099 Base-Backbone interact. energy: -3.430 local terms energy: -344.528524 where: bonds (distance) C4'-P energy: -77.383 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -71.379 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -75.098 Dist. restrs. and SS energy: 25.012 (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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1112.517599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.517599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.175637 (E_RNA) where: Base-Base interactions energy: -805.790 where: short stacking energy: -315.022 Base-Backbone interact. energy: -1.868 local terms energy: -321.517681 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -84.169 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 16.658 (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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1099.397840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.397840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.850534 (E_RNA) where: Base-Base interactions energy: -820.238 where: short stacking energy: -314.554 Base-Backbone interact. energy: -1.778 local terms energy: -309.835012 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 32.453 (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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1501.958326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.958326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.861091 (E_RNA) where: Base-Base interactions energy: -1059.064 where: short stacking energy: -427.207 Base-Backbone interact. energy: -1.667 local terms energy: -448.129760 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -89.473 flat angles C4'-P-C4' energy: -100.095 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -111.121 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1439.536112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.536112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.327533 (E_RNA) where: Base-Base interactions energy: -1044.686 where: short stacking energy: -412.840 Base-Backbone interact. energy: 0.243 local terms energy: -413.884194 where: bonds (distance) C4'-P energy: -81.200 bonds (distance) P-C4' energy: -82.535 flat angles C4'-P-C4' energy: -84.345 flat angles P-C4'-P energy: -56.685 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: 18.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1342.961794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.961794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.100515 (E_RNA) where: Base-Base interactions energy: -989.107 where: short stacking energy: -385.269 Base-Backbone interact. energy: 7.490 local terms energy: -379.483838 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -90.941 Dist. restrs. and SS energy: 18.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1394.154050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.154050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.773971 (E_RNA) where: Base-Base interactions energy: -1015.920 where: short stacking energy: -418.695 Base-Backbone interact. energy: 2.438 local terms energy: -395.292455 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -75.673 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -104.409 Dist. restrs. and SS energy: 14.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1358.832049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.832049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.081076 (E_RNA) where: Base-Base interactions energy: -964.812 where: short stacking energy: -387.590 Base-Backbone interact. energy: -1.064 local terms energy: -402.204988 where: bonds (distance) C4'-P energy: -68.634 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -62.100 tors. eta vs tors. theta energy: -108.660 Dist. restrs. and SS energy: 9.249 (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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1284.016341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.016341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.080085 (E_RNA) where: Base-Base interactions energy: -920.592 where: short stacking energy: -360.312 Base-Backbone interact. energy: -0.849 local terms energy: -367.639343 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -67.148 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -98.676 Dist. restrs. and SS energy: 5.064 (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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1251.403818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.403818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.218041 (E_RNA) where: Base-Base interactions energy: -877.659 where: short stacking energy: -363.103 Base-Backbone interact. energy: -1.176 local terms energy: -377.383799 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -68.898 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -92.725 Dist. restrs. and SS energy: 4.814 (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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1158.132387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.132387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.864351 (E_RNA) where: Base-Base interactions energy: -825.774 where: short stacking energy: -336.034 Base-Backbone interact. energy: -0.588 local terms energy: -347.502235 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -77.645 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1056.338709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.338709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.256998 (E_RNA) where: Base-Base interactions energy: -748.921 where: short stacking energy: -298.351 Base-Backbone interact. energy: -0.701 local terms energy: -333.634892 where: bonds (distance) C4'-P energy: -68.233 bonds (distance) P-C4' energy: -81.702 flat angles C4'-P-C4' energy: -77.406 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 26.918 (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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1106.471517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.471517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.289789 (E_RNA) where: Base-Base interactions energy: -808.252 where: short stacking energy: -306.976 Base-Backbone interact. energy: 0.725 local terms energy: -326.763191 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: 27.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1504.300774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.033276 (E_RNA) where: Base-Base interactions energy: -1063.284 where: short stacking energy: -428.866 Base-Backbone interact. energy: -1.596 local terms energy: -444.153177 where: bonds (distance) C4'-P energy: -83.917 bonds (distance) P-C4' energy: -85.111 flat angles C4'-P-C4' energy: -101.940 flat angles P-C4'-P energy: -66.547 tors. eta vs tors. theta energy: -106.637 Dist. restrs. and SS energy: 4.733 (S_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: 16 Temperature: 0.950000 Total energy: -1437.216988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.216988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.116791 (E_RNA) where: Base-Base interactions energy: -1066.461 where: short stacking energy: -411.209 Base-Backbone interact. energy: 1.812 local terms energy: -393.467671 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -79.102 flat angles C4'-P-C4' energy: -82.485 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -101.703 Dist. restrs. and SS energy: 20.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1412.998758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.998758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.919919 (E_RNA) where: Base-Base interactions energy: -1022.539 where: short stacking energy: -391.784 Base-Backbone interact. energy: -1.453 local terms energy: -404.927477 where: bonds (distance) C4'-P energy: -82.409 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -92.730 Dist. restrs. and SS energy: 15.921 (S_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: 16 Temperature: 1.050000 Total energy: -1319.054659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.054659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.845817 (E_RNA) where: Base-Base interactions energy: -956.415 where: short stacking energy: -382.486 Base-Backbone interact. energy: -2.550 local terms energy: -372.881676 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -89.885 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -92.172 Dist. restrs. and SS energy: 12.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1307.950601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.950601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.971522 (E_RNA) where: Base-Base interactions energy: -940.687 where: short stacking energy: -388.167 Base-Backbone interact. energy: -0.811 local terms energy: -371.473119 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -81.623 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -96.539 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1353.933703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.933703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.507509 (E_RNA) where: Base-Base interactions energy: -973.142 where: short stacking energy: -401.567 Base-Backbone interact. energy: 0.362 local terms energy: -386.727106 where: bonds (distance) C4'-P energy: -71.971 bonds (distance) P-C4' energy: -74.803 flat angles C4'-P-C4' energy: -83.948 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -109.897 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1296.467467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.467467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.334155 (E_RNA) where: Base-Base interactions energy: -943.289 where: short stacking energy: -373.102 Base-Backbone interact. energy: -1.341 local terms energy: -358.704086 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -77.505 flat angles C4'-P-C4' energy: -82.868 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -95.584 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1152.654535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.654535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.977539 (E_RNA) where: Base-Base interactions energy: -842.774 where: short stacking energy: -321.702 Base-Backbone interact. energy: 2.790 local terms energy: -325.992867 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: 13.323 (S_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: 16 Temperature: 1.300000 Total energy: -1144.841791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.841791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.954556 (E_RNA) where: Base-Base interactions energy: -838.118 where: short stacking energy: -342.423 Base-Backbone interact. energy: 1.622 local terms energy: -347.457989 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -89.323 Dist. restrs. and SS energy: 39.113 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1030.570439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.570439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.199346 (E_RNA) where: Base-Base interactions energy: -751.920 where: short stacking energy: -297.787 Base-Backbone interact. energy: -2.674 local terms energy: -296.605592 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 20.629 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1510.510912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.289941 (E_RNA) where: Base-Base interactions energy: -1081.474 where: short stacking energy: -425.986 Base-Backbone interact. energy: -0.677 local terms energy: -431.138781 where: bonds (distance) C4'-P energy: -88.836 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -89.694 flat angles P-C4'-P energy: -59.720 tors. eta vs tors. theta energy: -108.791 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1438.459299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.459299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.646450 (E_RNA) where: Base-Base interactions energy: -1031.117 where: short stacking energy: -408.205 Base-Backbone interact. energy: 1.080 local terms energy: -417.609016 where: bonds (distance) C4'-P energy: -84.334 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -86.694 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -101.814 Dist. restrs. and SS energy: 9.187 (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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1413.518472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.518472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.366375 (E_RNA) where: Base-Base interactions energy: -1010.438 where: short stacking energy: -419.712 Base-Backbone interact. energy: -2.704 local terms energy: -428.224111 where: bonds (distance) C4'-P energy: -73.238 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -93.652 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -115.437 Dist. restrs. and SS energy: 27.848 (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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1404.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.994562 (E_RNA) where: Base-Base interactions energy: -986.401 where: short stacking energy: -408.763 Base-Backbone interact. energy: -2.394 local terms energy: -422.199391 where: bonds (distance) C4'-P energy: -78.625 bonds (distance) P-C4' energy: -90.939 flat angles C4'-P-C4' energy: -88.364 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -106.451 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1270.479220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.479220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.873154 (E_RNA) where: Base-Base interactions energy: -903.720 where: short stacking energy: -386.774 Base-Backbone interact. energy: 0.010 local terms energy: -385.163579 where: bonds (distance) C4'-P energy: -81.101 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -96.682 Dist. restrs. and SS energy: 18.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1329.413871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.413871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.360414 (E_RNA) where: Base-Base interactions energy: -932.645 where: short stacking energy: -385.505 Base-Backbone interact. energy: -0.194 local terms energy: -401.520688 where: bonds (distance) C4'-P energy: -79.827 bonds (distance) P-C4' energy: -74.801 flat angles C4'-P-C4' energy: -87.266 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -109.202 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1332.918961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.918961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.691198 (E_RNA) where: Base-Base interactions energy: -978.371 where: short stacking energy: -409.350 Base-Backbone interact. energy: 5.353 local terms energy: -361.673198 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -110.689 Dist. restrs. and SS energy: 1.772 (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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1185.563356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.563356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.727709 (E_RNA) where: Base-Base interactions energy: -852.455 where: short stacking energy: -343.384 Base-Backbone interact. energy: -2.250 local terms energy: -347.023011 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -79.234 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: 16.164 (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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1103.523172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.523172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.127569 (E_RNA) where: Base-Base interactions energy: -795.511 where: short stacking energy: -320.628 Base-Backbone interact. energy: -5.291 local terms energy: -314.324870 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -75.666 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -79.718 Dist. restrs. and SS energy: 11.604 (S_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: 17 Temperature: 1.350000 Total energy: -1025.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.077019 (E_RNA) where: Base-Base interactions energy: -745.767 where: short stacking energy: -298.437 Base-Backbone interact. energy: -1.330 local terms energy: -294.979438 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 16.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1512.879618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.879618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.342050 (E_RNA) where: Base-Base interactions energy: -1080.748 where: short stacking energy: -438.335 Base-Backbone interact. energy: -0.907 local terms energy: -438.686950 where: bonds (distance) C4'-P energy: -83.416 bonds (distance) P-C4' energy: -86.532 flat angles C4'-P-C4' energy: -102.627 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -109.478 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1430.640984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.640984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.592252 (E_RNA) where: Base-Base interactions energy: -1017.679 where: short stacking energy: -409.011 Base-Backbone interact. energy: -1.887 local terms energy: -424.026215 where: bonds (distance) C4'-P energy: -91.807 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -96.885 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -99.504 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1410.628466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.628466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.117916 (E_RNA) where: Base-Base interactions energy: -1040.423 where: short stacking energy: -419.583 Base-Backbone interact. energy: 0.287 local terms energy: -389.981979 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -86.324 flat angles P-C4'-P energy: -57.341 tors. eta vs tors. theta energy: -110.303 Dist. restrs. and SS energy: 19.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1410.858473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.858473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.627354 (E_RNA) where: Base-Base interactions energy: -1033.222 where: short stacking energy: -408.760 Base-Backbone interact. energy: -0.878 local terms energy: -381.527838 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -110.613 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1386.139205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.139205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.456144 (E_RNA) where: Base-Base interactions energy: -1004.630 where: short stacking energy: -383.699 Base-Backbone interact. energy: -0.279 local terms energy: -384.546703 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -83.089 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -105.131 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1206.830204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.830204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.374664 (E_RNA) where: Base-Base interactions energy: -863.664 where: short stacking energy: -353.292 Base-Backbone interact. energy: -1.859 local terms energy: -356.851638 where: bonds (distance) C4'-P energy: -78.800 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: 15.544 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1306.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.336797 (E_RNA) where: Base-Base interactions energy: -951.474 where: short stacking energy: -396.270 Base-Backbone interact. energy: -0.879 local terms energy: -355.984353 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -74.761 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1186.476009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.476009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.455779 (E_RNA) where: Base-Base interactions energy: -859.970 where: short stacking energy: -353.529 Base-Backbone interact. energy: 1.306 local terms energy: -345.792505 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -83.937 Dist. restrs. and SS energy: 17.980 (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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1140.782240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.782240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.848553 (E_RNA) where: Base-Base interactions energy: -814.417 where: short stacking energy: -328.523 Base-Backbone interact. energy: -1.302 local terms energy: -344.129530 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -73.977 flat angles C4'-P-C4' energy: -77.292 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 19.066 (S_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: 18 Temperature: 1.350000 Total energy: -1036.735073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.735073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.739704 (E_RNA) where: Base-Base interactions energy: -761.445 where: short stacking energy: -311.660 Base-Backbone interact. energy: -1.661 local terms energy: -293.633538 where: bonds (distance) C4'-P energy: -66.528 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 20.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1479.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.563665 (E_RNA) where: Base-Base interactions energy: -1063.347 where: short stacking energy: -419.581 Base-Backbone interact. energy: -0.349 local terms energy: -421.867391 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -78.089 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -108.963 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1457.510181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.510181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.478656 (E_RNA) where: Base-Base interactions energy: -1047.996 where: short stacking energy: -441.386 Base-Backbone interact. energy: -1.740 local terms energy: -426.742037 where: bonds (distance) C4'-P energy: -82.154 bonds (distance) P-C4' energy: -80.812 flat angles C4'-P-C4' energy: -94.644 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -111.545 Dist. restrs. and SS energy: 18.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1428.697254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.697254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.032672 (E_RNA) where: Base-Base interactions energy: -1007.870 where: short stacking energy: -396.773 Base-Backbone interact. energy: -4.167 local terms energy: -425.995646 where: bonds (distance) C4'-P energy: -82.895 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -108.641 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1405.013121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.013121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.689576 (E_RNA) where: Base-Base interactions energy: -1007.389 where: short stacking energy: -408.731 Base-Backbone interact. energy: -1.113 local terms energy: -408.187417 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -75.236 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -105.541 Dist. restrs. and SS energy: 11.676 (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: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1358.032394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.032394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.838669 (E_RNA) where: Base-Base interactions energy: -956.653 where: short stacking energy: -388.751 Base-Backbone interact. energy: -0.963 local terms energy: -406.222689 where: bonds (distance) C4'-P energy: -77.461 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -94.691 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -105.949 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1374.624931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.624931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.309002 (E_RNA) where: Base-Base interactions energy: -987.935 where: short stacking energy: -393.243 Base-Backbone interact. energy: -1.320 local terms energy: -388.054505 where: bonds (distance) C4'-P energy: -71.225 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -111.986 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1202.602864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.602864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.420182 (E_RNA) where: Base-Base interactions energy: -859.025 where: short stacking energy: -348.674 Base-Backbone interact. energy: 0.493 local terms energy: -350.888199 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -78.192 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1180.774439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.774439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.755720 (E_RNA) where: Base-Base interactions energy: -845.214 where: short stacking energy: -345.707 Base-Backbone interact. energy: -2.795 local terms energy: -350.746997 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -76.418 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -90.719 Dist. restrs. and SS energy: 17.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1101.836538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.836538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.100265 (E_RNA) where: Base-Base interactions energy: -781.703 where: short stacking energy: -311.783 Base-Backbone interact. energy: 2.009 local terms energy: -334.405752 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 12.264 (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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1075.330073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.330073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.473522 (E_RNA) where: Base-Base interactions energy: -775.090 where: short stacking energy: -312.079 Base-Backbone interact. energy: -1.524 local terms energy: -314.859165 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 16.143 (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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1499.953493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.953493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.639178 (E_RNA) where: Base-Base interactions energy: -1044.144 where: short stacking energy: -422.300 Base-Backbone interact. energy: -4.255 local terms energy: -472.239655 where: bonds (distance) C4'-P energy: -93.175 bonds (distance) P-C4' energy: -97.124 flat angles C4'-P-C4' energy: -97.992 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -116.126 Dist. restrs. and SS energy: 20.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1479.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.717721 (E_RNA) where: Base-Base interactions energy: -1061.736 where: short stacking energy: -429.265 Base-Backbone interact. energy: -1.873 local terms energy: -420.109066 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -75.455 flat angles C4'-P-C4' energy: -98.776 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -106.694 Dist. restrs. and SS energy: 4.211 (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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1438.916355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.916355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.621503 (E_RNA) where: Base-Base interactions energy: -1016.429 where: short stacking energy: -425.810 Base-Backbone interact. energy: 0.752 local terms energy: -436.944647 where: bonds (distance) C4'-P energy: -84.477 bonds (distance) P-C4' energy: -86.611 flat angles C4'-P-C4' energy: -97.429 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -113.252 Dist. restrs. and SS energy: 13.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1400.242243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.242243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.383152 (E_RNA) where: Base-Base interactions energy: -977.163 where: short stacking energy: -402.181 Base-Backbone interact. energy: -1.154 local terms energy: -429.066056 where: bonds (distance) C4'-P energy: -87.063 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -93.779 flat angles P-C4'-P energy: -67.220 tors. eta vs tors. theta energy: -114.005 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1363.944851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.944851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.495746 (E_RNA) where: Base-Base interactions energy: -975.666 where: short stacking energy: -414.826 Base-Backbone interact. energy: 0.528 local terms energy: -395.357950 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -88.987 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -106.625 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1344.904276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.904276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.756211 (E_RNA) where: Base-Base interactions energy: -965.877 where: short stacking energy: -390.851 Base-Backbone interact. energy: -1.141 local terms energy: -383.738687 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -88.804 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -105.474 Dist. restrs. and SS energy: 5.852 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1249.478657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.478657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.590942 (E_RNA) where: Base-Base interactions energy: -887.978 where: short stacking energy: -357.960 Base-Backbone interact. energy: 4.474 local terms energy: -369.086964 where: bonds (distance) C4'-P energy: -72.059 bonds (distance) P-C4' energy: -76.009 flat angles C4'-P-C4' energy: -86.782 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -95.032 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1166.619207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.619207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.517420 (E_RNA) where: Base-Base interactions energy: -845.339 where: short stacking energy: -345.178 Base-Backbone interact. energy: 0.884 local terms energy: -337.062576 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -66.347 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1082.374370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.374370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.980174 (E_RNA) where: Base-Base interactions energy: -793.550 where: short stacking energy: -326.025 Base-Backbone interact. energy: 0.015 local terms energy: -305.445903 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 16.606 (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: 20 Temperature: 1.350000 Total energy: -1100.431621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.431621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.984341 (E_RNA) where: Base-Base interactions energy: -798.412 where: short stacking energy: -301.808 Base-Backbone interact. energy: 1.977 local terms energy: -317.549904 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -82.622 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -74.498 Dist. restrs. and SS energy: 13.553 (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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1506.584022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.584022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.139951 (E_RNA) where: Base-Base interactions energy: -1076.575 where: short stacking energy: -433.062 Base-Backbone interact. energy: -0.271 local terms energy: -445.294322 where: bonds (distance) C4'-P energy: -85.056 bonds (distance) P-C4' energy: -92.306 flat angles C4'-P-C4' energy: -96.957 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -118.868 Dist. restrs. and SS energy: 15.556 (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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1477.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.713680 (E_RNA) where: Base-Base interactions energy: -1062.428 where: short stacking energy: -408.085 Base-Backbone interact. energy: -1.711 local terms energy: -416.575345 where: bonds (distance) C4'-P energy: -72.765 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -106.062 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1433.770032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.770032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.482149 (E_RNA) where: Base-Base interactions energy: -1061.287 where: short stacking energy: -425.358 Base-Backbone interact. energy: 5.017 local terms energy: -386.211735 where: bonds (distance) C4'-P energy: -76.407 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -91.083 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1381.396638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.396638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.135239 (E_RNA) where: Base-Base interactions energy: -993.080 where: short stacking energy: -396.351 Base-Backbone interact. energy: -3.257 local terms energy: -400.797731 where: bonds (distance) C4'-P energy: -76.203 bonds (distance) P-C4' energy: -78.101 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -64.202 tors. eta vs tors. theta energy: -109.240 Dist. restrs. and SS energy: 15.739 (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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1381.959502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.959502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.008111 (E_RNA) where: Base-Base interactions energy: -976.860 where: short stacking energy: -401.266 Base-Backbone interact. energy: -1.553 local terms energy: -407.595922 where: bonds (distance) C4'-P energy: -77.892 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -84.116 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -110.470 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1359.228627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.228627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.513073 (E_RNA) where: Base-Base interactions energy: -967.113 where: short stacking energy: -382.777 Base-Backbone interact. energy: -3.298 local terms energy: -391.102234 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -86.431 flat angles P-C4'-P energy: -59.081 tors. eta vs tors. theta energy: -101.170 Dist. restrs. and SS energy: 2.284 (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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1196.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.193567 (E_RNA) where: Base-Base interactions energy: -853.603 where: short stacking energy: -350.106 Base-Backbone interact. energy: 0.296 local terms energy: -346.886825 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -84.738 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: 3.746 (S_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: 21 Temperature: 1.250000 Total energy: -1190.020830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.020830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.001244 (E_RNA) where: Base-Base interactions energy: -864.348 where: short stacking energy: -343.735 Base-Backbone interact. energy: -2.454 local terms energy: -331.199229 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -91.127 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1115.573575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.573575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.592643 (E_RNA) where: Base-Base interactions energy: -802.310 where: short stacking energy: -349.091 Base-Backbone interact. energy: -1.150 local terms energy: -335.132248 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -72.047 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 23.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1126.493061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.493061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.744131 (E_RNA) where: Base-Base interactions energy: -831.717 where: short stacking energy: -329.078 Base-Backbone interact. energy: 0.300 local terms energy: -307.326864 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 12.251 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1503.604153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.604153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.230927 (E_RNA) where: Base-Base interactions energy: -1072.621 where: short stacking energy: -423.298 Base-Backbone interact. energy: -1.992 local terms energy: -431.618037 where: bonds (distance) C4'-P energy: -76.071 bonds (distance) P-C4' energy: -87.409 flat angles C4'-P-C4' energy: -95.356 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -113.267 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1490.614110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.614110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.570458 (E_RNA) where: Base-Base interactions energy: -1067.360 where: short stacking energy: -434.299 Base-Backbone interact. energy: -3.688 local terms energy: -434.521761 where: bonds (distance) C4'-P energy: -86.889 bonds (distance) P-C4' energy: -77.746 flat angles C4'-P-C4' energy: -93.624 flat angles P-C4'-P energy: -57.087 tors. eta vs tors. theta energy: -119.176 Dist. restrs. and SS energy: 14.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1413.167087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.167087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.814476 (E_RNA) where: Base-Base interactions energy: -997.233 where: short stacking energy: -404.018 Base-Backbone interact. energy: -2.117 local terms energy: -417.464138 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -108.641 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1361.268394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.268394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.973197 (E_RNA) where: Base-Base interactions energy: -970.746 where: short stacking energy: -395.275 Base-Backbone interact. energy: -2.656 local terms energy: -403.571743 where: bonds (distance) C4'-P energy: -81.978 bonds (distance) P-C4' energy: -77.669 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -104.934 Dist. restrs. and SS energy: 15.705 (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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1399.841291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.841291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.943963 (E_RNA) where: Base-Base interactions energy: -1001.308 where: short stacking energy: -406.140 Base-Backbone interact. energy: 2.662 local terms energy: -409.297656 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -85.446 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -108.856 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1323.437519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.437519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.620902 (E_RNA) where: Base-Base interactions energy: -957.706 where: short stacking energy: -385.323 Base-Backbone interact. energy: -1.602 local terms energy: -365.312557 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -82.323 flat angles P-C4'-P energy: -56.863 tors. eta vs tors. theta energy: -92.650 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1213.523426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.408965 (E_RNA) where: Base-Base interactions energy: -866.755 where: short stacking energy: -344.836 Base-Backbone interact. energy: -0.488 local terms energy: -349.165287 where: bonds (distance) C4'-P energy: -75.559 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 2.886 (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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1229.925826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.925826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.225999 (E_RNA) where: Base-Base interactions energy: -903.769 where: short stacking energy: -360.725 Base-Backbone interact. energy: 4.202 local terms energy: -340.658320 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -88.606 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1159.763953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.763953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.825238 (E_RNA) where: Base-Base interactions energy: -843.932 where: short stacking energy: -341.791 Base-Backbone interact. energy: -1.046 local terms energy: -329.846774 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: 15.061 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1072.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.102381 (E_RNA) where: Base-Base interactions energy: -801.010 where: short stacking energy: -317.976 Base-Backbone interact. energy: -1.595 local terms energy: -287.497145 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -69.347 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: 18.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1523.810370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.810370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.861117 (E_RNA) where: Base-Base interactions energy: -1091.449 where: short stacking energy: -431.394 Base-Backbone interact. energy: -4.797 local terms energy: -429.615182 where: bonds (distance) C4'-P energy: -89.699 bonds (distance) P-C4' energy: -75.776 flat angles C4'-P-C4' energy: -91.927 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -115.024 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1500.454258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.454258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.570853 (E_RNA) where: Base-Base interactions energy: -1086.060 where: short stacking energy: -433.940 Base-Backbone interact. energy: 0.794 local terms energy: -433.304902 where: bonds (distance) C4'-P energy: -88.743 bonds (distance) P-C4' energy: -75.969 flat angles C4'-P-C4' energy: -95.555 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -117.787 Dist. restrs. and SS energy: 18.117 (S_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: 23 Temperature: 1.000000 Total energy: -1428.618030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.618030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.765197 (E_RNA) where: Base-Base interactions energy: -1019.501 where: short stacking energy: -423.249 Base-Backbone interact. energy: 1.865 local terms energy: -420.128647 where: bonds (distance) C4'-P energy: -83.270 bonds (distance) P-C4' energy: -80.080 flat angles C4'-P-C4' energy: -90.803 flat angles P-C4'-P energy: -55.733 tors. eta vs tors. theta energy: -110.243 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1489.340233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.340233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.824521 (E_RNA) where: Base-Base interactions energy: -1056.648 where: short stacking energy: -427.969 Base-Backbone interact. energy: -1.798 local terms energy: -432.378254 where: bonds (distance) C4'-P energy: -90.149 bonds (distance) P-C4' energy: -78.343 flat angles C4'-P-C4' energy: -89.482 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -117.744 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1378.926949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.926949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.238076 (E_RNA) where: Base-Base interactions energy: -989.247 where: short stacking energy: -392.129 Base-Backbone interact. energy: -3.170 local terms energy: -406.820999 where: bonds (distance) C4'-P energy: -71.244 bonds (distance) P-C4' energy: -79.612 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -61.406 tors. eta vs tors. theta energy: -106.643 Dist. restrs. and SS energy: 20.311 (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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1354.976568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.976568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.604522 (E_RNA) where: Base-Base interactions energy: -949.867 where: short stacking energy: -385.727 Base-Backbone interact. energy: -1.150 local terms energy: -406.587557 where: bonds (distance) C4'-P energy: -85.424 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -91.349 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -103.836 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1232.895683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.895683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.727661 (E_RNA) where: Base-Base interactions energy: -896.953 where: short stacking energy: -345.854 Base-Backbone interact. energy: 1.594 local terms energy: -342.368376 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -59.331 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1197.730789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.730789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.270778 (E_RNA) where: Base-Base interactions energy: -875.426 where: short stacking energy: -332.760 Base-Backbone interact. energy: -2.574 local terms energy: -324.270595 where: bonds (distance) C4'-P energy: -62.989 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1148.812759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.812759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.716923 (E_RNA) where: Base-Base interactions energy: -815.171 where: short stacking energy: -325.500 Base-Backbone interact. energy: -0.987 local terms energy: -340.558440 where: bonds (distance) C4'-P energy: -71.043 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -80.871 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1045.536168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.536168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.934478 (E_RNA) where: Base-Base interactions energy: -772.017 where: short stacking energy: -301.637 Base-Backbone interact. energy: 6.179 local terms energy: -302.096455 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -70.790 Dist. restrs. and SS energy: 22.398 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1529.074629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.074629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.835177 (E_RNA) where: Base-Base interactions energy: -1091.218 where: short stacking energy: -450.731 Base-Backbone interact. energy: -4.585 local terms energy: -437.032292 where: bonds (distance) C4'-P energy: -75.376 bonds (distance) P-C4' energy: -81.970 flat angles C4'-P-C4' energy: -103.833 flat angles P-C4'-P energy: -64.131 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: 3.761 (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: 24 Temperature: 0.950000 Total energy: -1512.139262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.139262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.071757 (E_RNA) where: Base-Base interactions energy: -1084.188 where: short stacking energy: -427.543 Base-Backbone interact. energy: -2.545 local terms energy: -444.338988 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -87.497 flat angles C4'-P-C4' energy: -94.711 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -120.806 Dist. restrs. and SS energy: 18.932 (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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1488.212692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.212692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.488339 (E_RNA) where: Base-Base interactions energy: -1068.331 where: short stacking energy: -424.886 Base-Backbone interact. energy: -0.828 local terms energy: -420.328968 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -118.559 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1432.508520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.508520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.151819 (E_RNA) where: Base-Base interactions energy: -1031.578 where: short stacking energy: -422.385 Base-Backbone interact. energy: -1.982 local terms energy: -403.591120 where: bonds (distance) C4'-P energy: -72.404 bonds (distance) P-C4' energy: -78.703 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -114.130 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1407.621500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.621500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.285454 (E_RNA) where: Base-Base interactions energy: -1001.714 where: short stacking energy: -407.546 Base-Backbone interact. energy: -2.064 local terms energy: -405.506921 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -77.399 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -116.413 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1347.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.023133 (E_RNA) where: Base-Base interactions energy: -960.940 where: short stacking energy: -377.365 Base-Backbone interact. energy: -0.217 local terms energy: -398.865789 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -81.527 flat angles C4'-P-C4' energy: -87.483 flat angles P-C4'-P energy: -61.755 tors. eta vs tors. theta energy: -97.462 Dist. restrs. and SS energy: 12.889 (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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1255.587992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.587992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.864132 (E_RNA) where: Base-Base interactions energy: -909.851 where: short stacking energy: -380.697 Base-Backbone interact. energy: 0.495 local terms energy: -362.508624 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -88.724 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1137.531982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.531982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.742562 (E_RNA) where: Base-Base interactions energy: -838.465 where: short stacking energy: -296.745 Base-Backbone interact. energy: 0.726 local terms energy: -309.003579 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1157.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.664219 (E_RNA) where: Base-Base interactions energy: -840.970 where: short stacking energy: -329.869 Base-Backbone interact. energy: 3.857 local terms energy: -333.552065 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -64.621 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -79.438 Dist. restrs. and SS energy: 13.310 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1066.505414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.505414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.438275 (E_RNA) where: Base-Base interactions energy: -755.488 where: short stacking energy: -293.028 Base-Backbone interact. energy: 1.400 local terms energy: -328.350157 where: bonds (distance) C4'-P energy: -70.996 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 15.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1503.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.565580 (E_RNA) where: Base-Base interactions energy: -1059.891 where: short stacking energy: -418.604 Base-Backbone interact. energy: -1.968 local terms energy: -444.706195 where: bonds (distance) C4'-P energy: -89.208 bonds (distance) P-C4' energy: -85.997 flat angles C4'-P-C4' energy: -100.678 flat angles P-C4'-P energy: -61.151 tors. eta vs tors. theta energy: -107.672 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1548.561844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.561844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.025727 (E_RNA) where: Base-Base interactions energy: -1099.901 where: short stacking energy: -455.064 Base-Backbone interact. energy: -1.565 local terms energy: -448.559630 where: bonds (distance) C4'-P energy: -86.333 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -93.797 flat angles P-C4'-P energy: -63.699 tors. eta vs tors. theta energy: -121.293 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1462.487803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.487803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.916569 (E_RNA) where: Base-Base interactions energy: -1065.329 where: short stacking energy: -421.378 Base-Backbone interact. energy: -2.256 local terms energy: -412.331138 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -81.134 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -114.803 Dist. restrs. and SS energy: 17.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1468.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.639934 (E_RNA) where: Base-Base interactions energy: -1040.634 where: short stacking energy: -430.090 Base-Backbone interact. energy: -1.367 local terms energy: -427.639021 where: bonds (distance) C4'-P energy: -85.629 bonds (distance) P-C4' energy: -76.728 flat angles C4'-P-C4' energy: -93.260 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -115.474 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1436.177367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.177367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.887565 (E_RNA) where: Base-Base interactions energy: -1031.188 where: short stacking energy: -410.710 Base-Backbone interact. energy: -1.663 local terms energy: -412.036855 where: bonds (distance) C4'-P energy: -71.166 bonds (distance) P-C4' energy: -75.851 flat angles C4'-P-C4' energy: -91.432 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -112.697 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1380.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.726260 (E_RNA) where: Base-Base interactions energy: -994.802 where: short stacking energy: -404.029 Base-Backbone interact. energy: -1.494 local terms energy: -398.430231 where: bonds (distance) C4'-P energy: -79.473 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -89.761 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1270.732368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.732368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.502344 (E_RNA) where: Base-Base interactions energy: -900.717 where: short stacking energy: -361.019 Base-Backbone interact. energy: -1.850 local terms energy: -372.935574 where: bonds (distance) C4'-P energy: -70.975 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -92.838 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1227.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.626909 (E_RNA) where: Base-Base interactions energy: -877.201 where: short stacking energy: -339.141 Base-Backbone interact. energy: -0.586 local terms energy: -362.840035 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -86.515 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -93.280 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1153.898170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.898170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.141152 (E_RNA) where: Base-Base interactions energy: -832.564 where: short stacking energy: -328.808 Base-Backbone interact. energy: -1.537 local terms energy: -331.039609 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: 11.243 (S_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: 25 Temperature: 1.350000 Total energy: -1157.017192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.017192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.983293 (E_RNA) where: Base-Base interactions energy: -846.166 where: short stacking energy: -332.769 Base-Backbone interact. energy: -2.344 local terms energy: -331.472786 where: bonds (distance) C4'-P energy: -71.046 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 22.966 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1601.922731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.922731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.090712 (E_RNA) where: Base-Base interactions energy: -1151.521 where: short stacking energy: -453.862 Base-Backbone interact. energy: -2.237 local terms energy: -449.333146 where: bonds (distance) C4'-P energy: -78.139 bonds (distance) P-C4' energy: -86.929 flat angles C4'-P-C4' energy: -98.533 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -121.859 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1496.420070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.420070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.608440 (E_RNA) where: Base-Base interactions energy: -1071.104 where: short stacking energy: -420.744 Base-Backbone interact. energy: -0.314 local terms energy: -428.189922 where: bonds (distance) C4'-P energy: -87.366 bonds (distance) P-C4' energy: -73.396 flat angles C4'-P-C4' energy: -94.673 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -110.764 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1503.271791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.271791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.417335 (E_RNA) where: Base-Base interactions energy: -1077.891 where: short stacking energy: -441.850 Base-Backbone interact. energy: 0.238 local terms energy: -430.763863 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -85.351 flat angles C4'-P-C4' energy: -87.521 flat angles P-C4'-P energy: -62.590 tors. eta vs tors. theta energy: -117.235 Dist. restrs. and SS energy: 5.146 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1412.356440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.356440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.515870 (E_RNA) where: Base-Base interactions energy: -1019.913 where: short stacking energy: -396.259 Base-Backbone interact. energy: -1.481 local terms energy: -410.121234 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: 19.159 (S_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: 26 Temperature: 1.100000 Total energy: -1438.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.816076 (E_RNA) where: Base-Base interactions energy: -1018.333 where: short stacking energy: -401.706 Base-Backbone interact. energy: -1.402 local terms energy: -420.081095 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -83.106 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -111.567 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: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1361.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.349666 (E_RNA) where: Base-Base interactions energy: -1010.518 where: short stacking energy: -410.023 Base-Backbone interact. energy: -0.074 local terms energy: -368.757538 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -81.958 flat angles P-C4'-P energy: -68.803 tors. eta vs tors. theta energy: -89.714 Dist. restrs. and SS energy: 17.472 (S_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: -1258.269744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.269744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.098441 (E_RNA) where: Base-Base interactions energy: -890.530 where: short stacking energy: -358.895 Base-Backbone interact. energy: -0.451 local terms energy: -375.117781 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -54.870 tors. eta vs tors. theta energy: -91.826 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1197.745430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.745430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.574766 (E_RNA) where: Base-Base interactions energy: -847.336 where: short stacking energy: -358.078 Base-Backbone interact. energy: 1.307 local terms energy: -367.546001 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -87.515 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -94.207 Dist. restrs. and SS energy: 15.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1188.267152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.267152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.428284 (E_RNA) where: Base-Base interactions energy: -861.980 where: short stacking energy: -337.002 Base-Backbone interact. energy: 1.213 local terms energy: -339.661440 where: bonds (distance) C4'-P energy: -67.741 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1105.112360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.112360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.998957 (E_RNA) where: Base-Base interactions energy: -800.987 where: short stacking energy: -317.815 Base-Backbone interact. energy: -1.426 local terms energy: -311.585712 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1586.635998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.635998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.876615 (E_RNA) where: Base-Base interactions energy: -1147.335 where: short stacking energy: -456.476 Base-Backbone interact. energy: -0.938 local terms energy: -439.602810 where: bonds (distance) C4'-P energy: -85.265 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -97.152 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -120.293 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1548.469640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.469640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.253594 (E_RNA) where: Base-Base interactions energy: -1104.853 where: short stacking energy: -465.685 Base-Backbone interact. energy: 0.386 local terms energy: -444.785756 where: bonds (distance) C4'-P energy: -79.747 bonds (distance) P-C4' energy: -82.949 flat angles C4'-P-C4' energy: -96.939 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -129.540 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1475.399011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.399011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.514648 (E_RNA) where: Base-Base interactions energy: -1075.860 where: short stacking energy: -434.647 Base-Backbone interact. energy: -0.738 local terms energy: -404.916937 where: bonds (distance) C4'-P energy: -84.559 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -89.945 flat angles P-C4'-P energy: -56.364 tors. eta vs tors. theta energy: -103.757 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1491.775115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.775115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.238538 (E_RNA) where: Base-Base interactions energy: -1079.593 where: short stacking energy: -437.689 Base-Backbone interact. energy: 2.961 local terms energy: -418.606536 where: bonds (distance) C4'-P energy: -80.220 bonds (distance) P-C4' energy: -73.252 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -62.537 tors. eta vs tors. theta energy: -110.431 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1385.475118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.475118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.254541 (E_RNA) where: Base-Base interactions energy: -1013.075 where: short stacking energy: -398.182 Base-Backbone interact. energy: 2.145 local terms energy: -396.325158 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -84.790 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -103.310 Dist. restrs. and SS energy: 21.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1393.800006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.800006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.814956 (E_RNA) where: Base-Base interactions energy: -987.244 where: short stacking energy: -419.150 Base-Backbone interact. energy: -1.824 local terms energy: -419.747363 where: bonds (distance) C4'-P energy: -79.163 bonds (distance) P-C4' energy: -75.469 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -60.275 tors. eta vs tors. theta energy: -111.959 Dist. restrs. and SS energy: 15.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1281.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.787326 (E_RNA) where: Base-Base interactions energy: -897.599 where: short stacking energy: -387.545 Base-Backbone interact. energy: -0.305 local terms energy: -394.883577 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -85.077 flat angles C4'-P-C4' energy: -94.388 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. 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: -1246.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.514636 (E_RNA) where: Base-Base interactions energy: -884.161 where: short stacking energy: -351.673 Base-Backbone interact. energy: 1.980 local terms energy: -378.333901 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -57.939 tors. eta vs tors. theta energy: -101.887 Dist. restrs. and SS energy: 14.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1202.258962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.258962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.097015 (E_RNA) where: Base-Base interactions energy: -857.541 where: short stacking energy: -342.493 Base-Backbone interact. energy: -2.741 local terms energy: -350.815367 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -80.903 flat angles C4'-P-C4' energy: -77.522 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: 8.838 (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: 27 Temperature: 1.350000 Total energy: -1151.059847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.059847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.867604 (E_RNA) where: Base-Base interactions energy: -834.457 where: short stacking energy: -326.413 Base-Backbone interact. energy: -0.460 local terms energy: -321.950203 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -72.047 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1596.144860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.144860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.245850 (E_RNA) where: Base-Base interactions energy: -1146.200 where: short stacking energy: -454.815 Base-Backbone interact. energy: 0.222 local terms energy: -452.267870 where: bonds (distance) C4'-P energy: -86.412 bonds (distance) P-C4' energy: -86.633 flat angles C4'-P-C4' energy: -91.714 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -120.867 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1545.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.948345 (E_RNA) where: Base-Base interactions energy: -1082.509 where: short stacking energy: -464.750 Base-Backbone interact. energy: -1.782 local terms energy: -461.657843 where: bonds (distance) C4'-P energy: -82.930 bonds (distance) P-C4' energy: -81.839 flat angles C4'-P-C4' energy: -102.306 flat angles P-C4'-P energy: -72.410 tors. eta vs tors. theta energy: -122.173 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1538.379613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.379613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.044101 (E_RNA) where: Base-Base interactions energy: -1118.144 where: short stacking energy: -422.307 Base-Backbone interact. energy: 2.165 local terms energy: -423.065132 where: bonds (distance) C4'-P energy: -82.865 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -91.050 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -120.046 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1406.598151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.598151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.100145 (E_RNA) where: Base-Base interactions energy: -1005.252 where: short stacking energy: -399.996 Base-Backbone interact. energy: -3.021 local terms energy: -405.827103 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -106.789 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1386.716508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.716508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.296528 (E_RNA) where: Base-Base interactions energy: -988.139 where: short stacking energy: -405.977 Base-Backbone interact. energy: -1.179 local terms energy: -410.978895 where: bonds (distance) C4'-P energy: -80.624 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -58.785 tors. eta vs tors. theta energy: -110.168 Dist. restrs. and SS energy: 13.580 (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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1346.589617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.589617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.507304 (E_RNA) where: Base-Base interactions energy: -990.462 where: short stacking energy: -392.139 Base-Backbone interact. energy: -2.362 local terms energy: -366.683489 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -101.608 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1269.026358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.026358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.543453 (E_RNA) where: Base-Base interactions energy: -884.915 where: short stacking energy: -371.699 Base-Backbone interact. energy: 3.157 local terms energy: -398.785592 where: bonds (distance) C4'-P energy: -82.097 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: 11.517 (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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1252.473445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.473445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.099881 (E_RNA) where: Base-Base interactions energy: -897.442 where: short stacking energy: -348.647 Base-Backbone interact. energy: -0.745 local terms energy: -373.912650 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -95.594 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -91.523 Dist. restrs. and SS energy: 19.626 (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: 28 Temperature: 1.300000 Total energy: -1153.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.537964 (E_RNA) where: Base-Base interactions energy: -842.379 where: short stacking energy: -322.457 Base-Backbone interact. energy: -0.884 local terms energy: -320.274720 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -81.800 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: 9.752 (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: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1156.969779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.969779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.489564 (E_RNA) where: Base-Base interactions energy: -818.434 where: short stacking energy: -308.289 Base-Backbone interact. energy: 0.505 local terms energy: -347.561256 where: bonds (distance) C4'-P energy: -78.523 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1606.572137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.572137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.747481 (E_RNA) where: Base-Base interactions energy: -1148.522 where: short stacking energy: -463.030 Base-Backbone interact. energy: -2.028 local terms energy: -457.197374 where: bonds (distance) C4'-P energy: -84.672 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -128.279 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1574.009421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.009421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.619417 (E_RNA) where: Base-Base interactions energy: -1128.590 where: short stacking energy: -442.791 Base-Backbone interact. energy: -2.182 local terms energy: -444.847543 where: bonds (distance) C4'-P energy: -90.440 bonds (distance) P-C4' energy: -81.136 flat angles C4'-P-C4' energy: -92.286 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -119.524 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1510.523182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.523182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.904175 (E_RNA) where: Base-Base interactions energy: -1073.199 where: short stacking energy: -457.299 Base-Backbone interact. energy: -0.402 local terms energy: -438.303116 where: bonds (distance) C4'-P energy: -77.776 bonds (distance) P-C4' energy: -87.852 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -65.259 tors. eta vs tors. theta energy: -119.083 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1425.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.943958 (E_RNA) where: Base-Base interactions energy: -1040.134 where: short stacking energy: -422.997 Base-Backbone interact. energy: -2.749 local terms energy: -404.061190 where: bonds (distance) C4'-P energy: -74.724 bonds (distance) P-C4' energy: -78.241 flat angles C4'-P-C4' energy: -86.943 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -110.054 Dist. restrs. and SS energy: 21.316 (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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1368.312500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.312500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.195833 (E_RNA) where: Base-Base interactions energy: -961.766 where: short stacking energy: -391.041 Base-Backbone interact. energy: 0.018 local terms energy: -409.448027 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -93.445 flat angles C4'-P-C4' energy: -83.874 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -98.203 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1358.332111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.332111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.209311 (E_RNA) where: Base-Base interactions energy: -989.348 where: short stacking energy: -412.114 Base-Backbone interact. energy: 2.770 local terms energy: -384.630478 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -88.880 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -107.118 Dist. restrs. and SS energy: 12.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1273.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.992168 (E_RNA) where: Base-Base interactions energy: -909.374 where: short stacking energy: -361.308 Base-Backbone interact. energy: -3.312 local terms energy: -374.306023 where: bonds (distance) C4'-P energy: -76.649 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -104.643 Dist. restrs. and SS energy: 13.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1242.682520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.682520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.387195 (E_RNA) where: Base-Base interactions energy: -895.913 where: short stacking energy: -369.243 Base-Backbone interact. energy: -1.930 local terms energy: -357.543996 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 12.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1149.372660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.372660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.994310 (E_RNA) where: Base-Base interactions energy: -832.932 where: short stacking energy: -317.329 Base-Backbone interact. energy: -0.110 local terms energy: -324.952183 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -66.068 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 8.622 (S_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: 29 Temperature: 1.350000 Total energy: -1138.188337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.616789 (E_RNA) where: Base-Base interactions energy: -829.763 where: short stacking energy: -321.585 Base-Backbone interact. energy: 3.285 local terms energy: -319.138731 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1593.945975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.945975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.495393 (E_RNA) where: Base-Base interactions energy: -1148.035 where: short stacking energy: -465.363 Base-Backbone interact. energy: -2.127 local terms energy: -444.334074 where: bonds (distance) C4'-P energy: -77.418 bonds (distance) P-C4' energy: -82.234 flat angles C4'-P-C4' energy: -96.118 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -122.290 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1576.777804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.777804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.038099 (E_RNA) where: Base-Base interactions energy: -1137.689 where: short stacking energy: -478.054 Base-Backbone interact. energy: -1.015 local terms energy: -439.334276 where: bonds (distance) C4'-P energy: -74.577 bonds (distance) P-C4' energy: -86.644 flat angles C4'-P-C4' energy: -97.408 flat angles P-C4'-P energy: -59.156 tors. eta vs tors. theta energy: -121.550 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1513.478874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.478874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.878183 (E_RNA) where: Base-Base interactions energy: -1068.838 where: short stacking energy: -431.523 Base-Backbone interact. energy: -2.513 local terms energy: -442.527474 where: bonds (distance) C4'-P energy: -78.767 bonds (distance) P-C4' energy: -86.286 flat angles C4'-P-C4' energy: -90.971 flat angles P-C4'-P energy: -62.293 tors. eta vs tors. theta energy: -124.210 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1413.304797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.304797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.992761 (E_RNA) where: Base-Base interactions energy: -1026.768 where: short stacking energy: -424.063 Base-Backbone interact. energy: 0.857 local terms energy: -405.081844 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -78.231 flat angles C4'-P-C4' energy: -86.896 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -106.878 Dist. restrs. and SS energy: 17.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1374.005957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.005957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.735350 (E_RNA) where: Base-Base interactions energy: -988.148 where: short stacking energy: -400.180 Base-Backbone interact. energy: 2.189 local terms energy: -400.775645 where: bonds (distance) C4'-P energy: -80.297 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -101.825 Dist. restrs. and SS energy: 12.729 (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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1306.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.309951 (E_RNA) where: Base-Base interactions energy: -941.178 where: short stacking energy: -372.772 Base-Backbone interact. energy: -1.897 local terms energy: -366.235112 where: bonds (distance) C4'-P energy: -65.385 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -89.837 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1250.975818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.142580 (E_RNA) where: Base-Base interactions energy: -904.122 where: short stacking energy: -359.042 Base-Backbone interact. energy: -0.342 local terms energy: -361.679122 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -98.193 Dist. restrs. and SS energy: 15.167 (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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1258.667268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.667268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.658927 (E_RNA) where: Base-Base interactions energy: -943.534 where: short stacking energy: -370.715 Base-Backbone interact. energy: -1.658 local terms energy: -320.467447 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -72.124 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -96.848 Dist. restrs. and SS energy: 6.992 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1150.013142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.507868 (E_RNA) where: Base-Base interactions energy: -836.078 where: short stacking energy: -336.583 Base-Backbone interact. energy: -2.633 local terms energy: -321.796927 where: bonds (distance) C4'-P energy: -74.755 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: 10.495 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1132.757408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.757408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.729871 (E_RNA) where: Base-Base interactions energy: -818.512 where: short stacking energy: -326.396 Base-Backbone interact. energy: 1.801 local terms energy: -326.019172 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1599.979818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.979818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.602046 (E_RNA) where: Base-Base interactions energy: -1144.774 where: short stacking energy: -452.363 Base-Backbone interact. energy: -2.464 local terms energy: -453.364045 where: bonds (distance) C4'-P energy: -82.488 bonds (distance) P-C4' energy: -89.852 flat angles C4'-P-C4' energy: -97.879 flat angles P-C4'-P energy: -58.937 tors. eta vs tors. theta energy: -124.208 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1558.173919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.173919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.686018 (E_RNA) where: Base-Base interactions energy: -1116.383 where: short stacking energy: -462.030 Base-Backbone interact. energy: -2.375 local terms energy: -439.927119 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -81.399 flat angles C4'-P-C4' energy: -100.022 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -120.197 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1530.802853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.802853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.285685 (E_RNA) where: Base-Base interactions energy: -1071.638 where: short stacking energy: -447.169 Base-Backbone interact. energy: -2.575 local terms energy: -458.072132 where: bonds (distance) C4'-P energy: -90.257 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -104.737 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -126.786 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1414.285047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.285047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.617196 (E_RNA) where: Base-Base interactions energy: -1014.717 where: short stacking energy: -420.925 Base-Backbone interact. energy: -1.825 local terms energy: -411.075175 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -85.492 flat angles C4'-P-C4' energy: -80.505 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: 13.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1409.065080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.065080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.567378 (E_RNA) where: Base-Base interactions energy: -1030.685 where: short stacking energy: -412.790 Base-Backbone interact. energy: -1.082 local terms energy: -388.800945 where: bonds (distance) C4'-P energy: -71.117 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -107.441 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1358.190079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.190079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.052271 (E_RNA) where: Base-Base interactions energy: -976.225 where: short stacking energy: -394.924 Base-Backbone interact. energy: -3.123 local terms energy: -384.704153 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -77.147 flat angles C4'-P-C4' energy: -88.624 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -99.761 Dist. restrs. and SS energy: 5.862 (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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1279.280133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.280133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.661042 (E_RNA) where: Base-Base interactions energy: -923.749 where: short stacking energy: -365.985 Base-Backbone interact. energy: -1.700 local terms energy: -363.211499 where: bonds (distance) C4'-P energy: -75.796 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -90.411 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -94.218 Dist. restrs. and SS energy: 9.381 (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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1229.876362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.876362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.956597 (E_RNA) where: Base-Base interactions energy: -893.799 where: short stacking energy: -362.268 Base-Backbone interact. energy: 1.320 local terms energy: -343.477020 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -79.385 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -88.610 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1162.300020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.300020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.436890 (E_RNA) where: Base-Base interactions energy: -824.914 where: short stacking energy: -332.071 Base-Backbone interact. energy: -0.250 local terms energy: -347.273679 where: bonds (distance) C4'-P energy: -76.514 bonds (distance) P-C4' energy: -75.977 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1121.432121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.432121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.006468 (E_RNA) where: Base-Base interactions energy: -797.525 where: short stacking energy: -306.863 Base-Backbone interact. energy: -3.097 local terms energy: -332.383950 where: bonds (distance) C4'-P energy: -73.033 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1633.963199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.963199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.534345 (E_RNA) where: Base-Base interactions energy: -1166.726 where: short stacking energy: -475.898 Base-Backbone interact. energy: -2.960 local terms energy: -464.847672 where: bonds (distance) C4'-P energy: -80.214 bonds (distance) P-C4' energy: -88.053 flat angles C4'-P-C4' energy: -95.105 flat angles P-C4'-P energy: -76.656 tors. eta vs tors. theta energy: -124.820 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1562.452590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.452590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.273897 (E_RNA) where: Base-Base interactions energy: -1128.778 where: short stacking energy: -455.162 Base-Backbone interact. energy: 7.395 local terms energy: -441.890559 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -77.196 flat angles C4'-P-C4' energy: -95.392 flat angles P-C4'-P energy: -65.060 tors. eta vs tors. theta energy: -129.590 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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1499.382950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.382950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.298770 (E_RNA) where: Base-Base interactions energy: -1085.151 where: short stacking energy: -453.130 Base-Backbone interact. energy: -1.604 local terms energy: -413.543013 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -100.045 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -123.195 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1422.622606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.622606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.202272 (E_RNA) where: Base-Base interactions energy: -1032.538 where: short stacking energy: -409.390 Base-Backbone interact. energy: -0.547 local terms energy: -403.117857 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -87.666 flat angles C4'-P-C4' energy: -84.302 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 13.580 (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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1415.503402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.503402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.439742 (E_RNA) where: Base-Base interactions energy: -1010.636 where: short stacking energy: -406.469 Base-Backbone interact. energy: -2.696 local terms energy: -413.107673 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -84.236 flat angles C4'-P-C4' energy: -91.845 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -104.223 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1323.567715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.567715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.260151 (E_RNA) where: Base-Base interactions energy: -937.495 where: short stacking energy: -373.774 Base-Backbone interact. energy: -2.289 local terms energy: -389.477056 where: bonds (distance) C4'-P energy: -84.890 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1292.247776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.347492 (E_RNA) where: Base-Base interactions energy: -889.145 where: short stacking energy: -367.990 Base-Backbone interact. energy: -0.659 local terms energy: -409.543566 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -84.643 flat angles C4'-P-C4' energy: -87.544 flat angles P-C4'-P energy: -57.633 tors. eta vs tors. theta energy: -102.098 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. 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: -1293.017898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.017898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.065384 (E_RNA) where: Base-Base interactions energy: -941.230 where: short stacking energy: -352.197 Base-Backbone interact. energy: -3.180 local terms energy: -357.654650 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -70.495 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -90.786 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1168.339352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.339352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.730770 (E_RNA) where: Base-Base interactions energy: -856.290 where: short stacking energy: -326.748 Base-Backbone interact. energy: -2.742 local terms energy: -318.698919 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1110.559262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.559262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.818427 (E_RNA) where: Base-Base interactions energy: -815.693 where: short stacking energy: -321.484 Base-Backbone interact. energy: 0.466 local terms energy: -311.591248 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 16.259 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1596.045822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.045822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.944773 (E_RNA) where: Base-Base interactions energy: -1133.151 where: short stacking energy: -458.639 Base-Backbone interact. energy: -0.826 local terms energy: -463.968008 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -94.087 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -72.184 tors. eta vs tors. theta energy: -116.436 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1566.741762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.741762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.947856 (E_RNA) where: Base-Base interactions energy: -1107.870 where: short stacking energy: -459.636 Base-Backbone interact. energy: -0.963 local terms energy: -459.114353 where: bonds (distance) C4'-P energy: -77.880 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -96.130 flat angles P-C4'-P energy: -77.412 tors. eta vs tors. theta energy: -132.565 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1498.826956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.826956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.418974 (E_RNA) where: Base-Base interactions energy: -1068.169 where: short stacking energy: -435.272 Base-Backbone interact. energy: -2.074 local terms energy: -429.175522 where: bonds (distance) C4'-P energy: -66.951 bonds (distance) P-C4' energy: -78.465 flat angles C4'-P-C4' energy: -98.248 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -120.260 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1422.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.765051 (E_RNA) where: Base-Base interactions energy: -1030.607 where: short stacking energy: -421.219 Base-Backbone interact. energy: -0.725 local terms energy: -405.432848 where: bonds (distance) C4'-P energy: -75.895 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -86.270 flat angles P-C4'-P energy: -65.873 tors. eta vs tors. theta energy: -103.867 Dist. restrs. and SS energy: 13.924 (S_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: 33 Temperature: 1.100000 Total energy: -1406.315779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.315779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.354621 (E_RNA) where: Base-Base interactions energy: -1043.802 where: short stacking energy: -426.217 Base-Backbone interact. energy: -1.158 local terms energy: -380.394913 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -77.994 flat angles C4'-P-C4' energy: -89.341 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -114.920 Dist. restrs. and SS energy: 19.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1332.752880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.752880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.374656 (E_RNA) where: Base-Base interactions energy: -962.081 where: short stacking energy: -368.667 Base-Backbone interact. energy: -4.689 local terms energy: -372.604487 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -81.680 flat angles C4'-P-C4' energy: -88.164 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -99.201 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1290.715270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.715270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.826186 (E_RNA) where: Base-Base interactions energy: -945.839 where: short stacking energy: -396.230 Base-Backbone interact. energy: 2.946 local terms energy: -360.933094 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -94.539 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1274.891624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.891624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.154536 (E_RNA) where: Base-Base interactions energy: -933.038 where: short stacking energy: -384.625 Base-Backbone interact. energy: -2.509 local terms energy: -355.607578 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -103.587 Dist. restrs. and SS energy: 16.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1172.140023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.140023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.112632 (E_RNA) where: Base-Base interactions energy: -855.664 where: short stacking energy: -355.977 Base-Backbone interact. energy: -2.792 local terms energy: -323.657135 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -72.674 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1155.045700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.045700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.077822 (E_RNA) where: Base-Base interactions energy: -837.529 where: short stacking energy: -331.642 Base-Backbone interact. energy: -0.655 local terms energy: -327.894353 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 11.032 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1600.029677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.029677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.261150 (E_RNA) where: Base-Base interactions energy: -1138.365 where: short stacking energy: -442.014 Base-Backbone interact. energy: -2.958 local terms energy: -459.937824 where: bonds (distance) C4'-P energy: -86.376 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -101.446 flat angles P-C4'-P energy: -69.869 tors. eta vs tors. theta energy: -129.247 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1560.367621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.367621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.675532 (E_RNA) where: Base-Base interactions energy: -1126.792 where: short stacking energy: -477.638 Base-Backbone interact. energy: -2.525 local terms energy: -432.358090 where: bonds (distance) C4'-P energy: -78.979 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -95.944 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -128.046 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1492.028001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.028001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.741383 (E_RNA) where: Base-Base interactions energy: -1058.751 where: short stacking energy: -457.479 Base-Backbone interact. energy: 2.542 local terms energy: -440.532332 where: bonds (distance) C4'-P energy: -72.253 bonds (distance) P-C4' energy: -85.528 flat angles C4'-P-C4' energy: -99.546 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -124.466 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1443.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.093606 (E_RNA) where: Base-Base interactions energy: -1018.937 where: short stacking energy: -413.370 Base-Backbone interact. energy: -1.193 local terms energy: -430.962908 where: bonds (distance) C4'-P energy: -78.473 bonds (distance) P-C4' energy: -83.376 flat angles C4'-P-C4' energy: -88.382 flat angles P-C4'-P energy: -67.401 tors. eta vs tors. theta energy: -113.331 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1357.031978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.031978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.198338 (E_RNA) where: Base-Base interactions energy: -987.561 where: short stacking energy: -398.929 Base-Backbone interact. energy: 2.938 local terms energy: -389.575334 where: bonds (distance) C4'-P energy: -73.920 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -103.922 Dist. restrs. and SS energy: 17.166 (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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1356.156113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.156113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.213869 (E_RNA) where: Base-Base interactions energy: -955.684 where: short stacking energy: -388.455 Base-Backbone interact. energy: -2.058 local terms energy: -410.471634 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -85.138 flat angles C4'-P-C4' energy: -95.926 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -103.056 Dist. restrs. and SS energy: 12.058 (S_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: 34 Temperature: 1.200000 Total energy: -1267.057970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.057970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.609615 (E_RNA) where: Base-Base interactions energy: -909.581 where: short stacking energy: -371.678 Base-Backbone interact. energy: -0.251 local terms energy: -379.777716 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -87.408 flat angles C4'-P-C4' energy: -84.253 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: 22.552 (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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1266.550014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.550014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.446712 (E_RNA) where: Base-Base interactions energy: -914.048 where: short stacking energy: -379.630 Base-Backbone interact. energy: -0.072 local terms energy: -363.326110 where: bonds (distance) C4'-P energy: -69.945 bonds (distance) P-C4' energy: -77.176 flat angles C4'-P-C4' energy: -81.600 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 10.897 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1187.798206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.798206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.105701 (E_RNA) where: Base-Base interactions energy: -859.536 where: short stacking energy: -346.277 Base-Backbone interact. energy: -2.482 local terms energy: -329.087490 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1122.672966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.672966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.138740 (E_RNA) where: Base-Base interactions energy: -809.241 where: short stacking energy: -329.785 Base-Backbone interact. energy: -1.147 local terms energy: -331.749974 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: 19.466 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1598.099768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.099768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.016339 (E_RNA) where: Base-Base interactions energy: -1126.916 where: short stacking energy: -457.177 Base-Backbone interact. energy: -1.965 local terms energy: -470.135170 where: bonds (distance) C4'-P energy: -78.676 bonds (distance) P-C4' energy: -95.686 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -125.090 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1589.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.121476 (E_RNA) where: Base-Base interactions energy: -1132.860 where: short stacking energy: -449.873 Base-Backbone interact. energy: -1.214 local terms energy: -456.047554 where: bonds (distance) C4'-P energy: -92.903 bonds (distance) P-C4' energy: -77.061 flat angles C4'-P-C4' energy: -96.896 flat angles P-C4'-P energy: -61.083 tors. eta vs tors. theta energy: -128.105 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1520.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.202066 (E_RNA) where: Base-Base interactions energy: -1081.666 where: short stacking energy: -437.626 Base-Backbone interact. energy: -1.428 local terms energy: -438.107967 where: bonds (distance) C4'-P energy: -69.100 bonds (distance) P-C4' energy: -96.181 flat angles C4'-P-C4' energy: -86.697 flat angles P-C4'-P energy: -63.865 tors. eta vs tors. theta energy: -122.266 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1431.699017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.699017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.576202 (E_RNA) where: Base-Base interactions energy: -1032.026 where: short stacking energy: -422.872 Base-Backbone interact. energy: 1.270 local terms energy: -411.820290 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -92.643 flat angles P-C4'-P energy: -59.732 tors. eta vs tors. theta energy: -110.786 Dist. restrs. and SS energy: 10.877 (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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1384.062863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.062863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.157218 (E_RNA) where: Base-Base interactions energy: -1014.203 where: short stacking energy: -407.999 Base-Backbone interact. energy: -3.781 local terms energy: -385.172775 where: bonds (distance) C4'-P energy: -70.704 bonds (distance) P-C4' energy: -80.509 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -50.451 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: 19.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1333.760495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.760495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.583294 (E_RNA) where: Base-Base interactions energy: -986.377 where: short stacking energy: -409.182 Base-Backbone interact. energy: -2.153 local terms energy: -358.053236 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -102.890 Dist. restrs. and SS energy: 12.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1306.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.877337 (E_RNA) where: Base-Base interactions energy: -941.475 where: short stacking energy: -380.122 Base-Backbone interact. energy: 1.309 local terms energy: -384.711098 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -83.291 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -96.999 Dist. restrs. and SS energy: 18.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1252.309683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.309683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.494398 (E_RNA) where: Base-Base interactions energy: -918.809 where: short stacking energy: -368.438 Base-Backbone interact. energy: -1.841 local terms energy: -342.844010 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -83.416 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1233.165253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.165253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.415525 (E_RNA) where: Base-Base interactions energy: -883.322 where: short stacking energy: -342.550 Base-Backbone interact. energy: -0.738 local terms energy: -354.356363 where: bonds (distance) C4'-P energy: -75.937 bonds (distance) P-C4' energy: -73.242 flat angles C4'-P-C4' energy: -67.223 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -87.201 Dist. restrs. and SS energy: 5.250 (S_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: 35 Temperature: 1.350000 Total energy: -1178.814884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.814884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.484721 (E_RNA) where: Base-Base interactions energy: -857.031 where: short stacking energy: -350.970 Base-Backbone interact. energy: 1.380 local terms energy: -331.833731 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -85.067 Dist. restrs. and SS energy: 8.670 (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: 36 Temperature: 0.900000 Total energy: -1593.765011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.765011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.413243 (E_RNA) where: Base-Base interactions energy: -1136.443 where: short stacking energy: -459.551 Base-Backbone interact. energy: -2.157 local terms energy: -455.813036 where: bonds (distance) C4'-P energy: -88.371 bonds (distance) P-C4' energy: -82.871 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -63.706 tors. eta vs tors. theta energy: -122.293 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1571.811696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.811696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.536563 (E_RNA) where: Base-Base interactions energy: -1111.470 where: short stacking energy: -445.085 Base-Backbone interact. energy: -1.138 local terms energy: -459.928746 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -87.500 flat angles C4'-P-C4' energy: -93.741 flat angles P-C4'-P energy: -72.581 tors. eta vs tors. theta energy: -123.753 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1517.774571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.774571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.851014 (E_RNA) where: Base-Base interactions energy: -1086.567 where: short stacking energy: -455.813 Base-Backbone interact. energy: -2.911 local terms energy: -429.372909 where: bonds (distance) C4'-P energy: -85.606 bonds (distance) P-C4' energy: -78.514 flat angles C4'-P-C4' energy: -98.169 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -119.374 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1415.023694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.023694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.484877 (E_RNA) where: Base-Base interactions energy: -1015.090 where: short stacking energy: -395.188 Base-Backbone interact. energy: 0.139 local terms energy: -405.534263 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -81.299 flat angles C4'-P-C4' energy: -89.952 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -103.767 Dist. restrs. and SS energy: 5.461 (S_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: 36 Temperature: 1.100000 Total energy: -1382.188886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.188886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.893951 (E_RNA) where: Base-Base interactions energy: -985.001 where: short stacking energy: -377.489 Base-Backbone interact. energy: 4.135 local terms energy: -417.028496 where: bonds (distance) C4'-P energy: -82.665 bonds (distance) P-C4' energy: -85.717 flat angles C4'-P-C4' energy: -91.174 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -101.281 Dist. restrs. and SS energy: 15.705 (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: 36 Temperature: 1.150000 Total energy: -1330.907404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.907404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.168988 (E_RNA) where: Base-Base interactions energy: -939.672 where: short stacking energy: -361.481 Base-Backbone interact. energy: -3.604 local terms energy: -402.893516 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -81.201 flat angles C4'-P-C4' energy: -85.955 flat angles P-C4'-P energy: -67.441 tors. eta vs tors. theta energy: -100.467 Dist. restrs. and SS energy: 15.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1285.921033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.921033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.963249 (E_RNA) where: Base-Base interactions energy: -938.519 where: short stacking energy: -366.336 Base-Backbone interact. energy: -0.863 local terms energy: -355.581361 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -88.293 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1245.358949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.358949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.845984 (E_RNA) where: Base-Base interactions energy: -891.629 where: short stacking energy: -346.771 Base-Backbone interact. energy: 0.888 local terms energy: -367.105037 where: bonds (distance) C4'-P energy: -86.486 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1223.453669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.453669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.437198 (E_RNA) where: Base-Base interactions energy: -909.667 where: short stacking energy: -356.010 Base-Backbone interact. energy: -2.180 local terms energy: -313.590946 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -84.151 Dist. restrs. and SS energy: 1.984 (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: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1167.770830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.770830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.796350 (E_RNA) where: Base-Base interactions energy: -850.329 where: short stacking energy: -335.378 Base-Backbone interact. energy: -1.771 local terms energy: -326.696390 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -79.123 Dist. restrs. and SS energy: 11.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1605.262292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.262292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.432552 (E_RNA) where: Base-Base interactions energy: -1135.149 where: short stacking energy: -447.523 Base-Backbone interact. energy: -2.515 local terms energy: -469.767829 where: bonds (distance) C4'-P energy: -79.325 bonds (distance) P-C4' energy: -97.826 flat angles C4'-P-C4' energy: -93.228 flat angles P-C4'-P energy: -66.581 tors. eta vs tors. theta energy: -132.808 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1567.279427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.279427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.774093 (E_RNA) where: Base-Base interactions energy: -1117.504 where: short stacking energy: -467.659 Base-Backbone interact. energy: 0.710 local terms energy: -451.979984 where: bonds (distance) C4'-P energy: -77.905 bonds (distance) P-C4' energy: -80.793 flat angles C4'-P-C4' energy: -97.385 flat angles P-C4'-P energy: -65.530 tors. eta vs tors. theta energy: -130.368 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1531.314719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.314719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.557060 (E_RNA) where: Base-Base interactions energy: -1104.915 where: short stacking energy: -452.254 Base-Backbone interact. energy: -1.530 local terms energy: -427.111593 where: bonds (distance) C4'-P energy: -87.666 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -94.086 flat angles P-C4'-P energy: -61.964 tors. eta vs tors. theta energy: -117.161 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1407.847188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.847188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.151057 (E_RNA) where: Base-Base interactions energy: -1023.397 where: short stacking energy: -391.794 Base-Backbone interact. energy: -1.820 local terms energy: -397.933817 where: bonds (distance) C4'-P energy: -86.998 bonds (distance) P-C4' energy: -81.254 flat angles C4'-P-C4' energy: -92.206 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -101.724 Dist. restrs. and SS energy: 15.304 (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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1400.593945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.593945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.573009 (E_RNA) where: Base-Base interactions energy: -1012.944 where: short stacking energy: -398.426 Base-Backbone interact. energy: -2.680 local terms energy: -392.949036 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -94.925 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -104.060 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1275.058327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.058327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.771958 (E_RNA) where: Base-Base interactions energy: -909.251 where: short stacking energy: -359.981 Base-Backbone interact. energy: 4.714 local terms energy: -381.234859 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -86.872 flat angles C4'-P-C4' energy: -87.825 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1303.719046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.719046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.941134 (E_RNA) where: Base-Base interactions energy: -943.636 where: short stacking energy: -364.004 Base-Backbone interact. energy: 2.831 local terms energy: -368.136729 where: bonds (distance) C4'-P energy: -73.859 bonds (distance) P-C4' energy: -69.756 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -88.335 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1251.636987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.636987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.902801 (E_RNA) where: Base-Base interactions energy: -914.765 where: short stacking energy: -365.969 Base-Backbone interact. energy: -0.714 local terms energy: -348.423342 where: bonds (distance) C4'-P energy: -73.635 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -53.672 tors. eta vs tors. theta energy: -88.543 Dist. restrs. and SS energy: 12.266 (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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1234.455528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.455528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.120385 (E_RNA) where: Base-Base interactions energy: -882.321 where: short stacking energy: -341.871 Base-Backbone interact. energy: -0.892 local terms energy: -354.907462 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -81.056 flat angles P-C4'-P energy: -51.383 tors. eta vs tors. theta energy: -97.888 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1194.938215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.938215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.560425 (E_RNA) where: Base-Base interactions energy: -869.662 where: short stacking energy: -367.488 Base-Backbone interact. energy: -1.637 local terms energy: -334.261652 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -97.987 Dist. restrs. and SS energy: 10.622 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1601.370398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.370398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.902933 (E_RNA) where: Base-Base interactions energy: -1142.829 where: short stacking energy: -454.764 Base-Backbone interact. energy: -0.167 local terms energy: -459.906780 where: bonds (distance) C4'-P energy: -79.257 bonds (distance) P-C4' energy: -86.057 flat angles C4'-P-C4' energy: -102.296 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -125.158 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1553.956640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.956640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.920690 (E_RNA) where: Base-Base interactions energy: -1099.533 where: short stacking energy: -434.105 Base-Backbone interact. energy: -0.705 local terms energy: -462.682601 where: bonds (distance) C4'-P energy: -92.107 bonds (distance) P-C4' energy: -88.277 flat angles C4'-P-C4' energy: -98.540 flat angles P-C4'-P energy: -67.912 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: 8.964 (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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1546.184373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.184373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.523213 (E_RNA) where: Base-Base interactions energy: -1116.900 where: short stacking energy: -452.324 Base-Backbone interact. energy: -1.304 local terms energy: -430.318777 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -79.893 flat angles C4'-P-C4' energy: -91.397 flat angles P-C4'-P energy: -59.855 tors. eta vs tors. theta energy: -128.673 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1403.038942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.038942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.502626 (E_RNA) where: Base-Base interactions energy: -1018.774 where: short stacking energy: -408.281 Base-Backbone interact. energy: -2.028 local terms energy: -399.701288 where: bonds (distance) C4'-P energy: -76.465 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -104.559 Dist. restrs. and SS energy: 17.464 (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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1372.078918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.078918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.552150 (E_RNA) where: Base-Base interactions energy: -980.137 where: short stacking energy: -397.708 Base-Backbone interact. energy: -3.698 local terms energy: -394.717279 where: bonds (distance) C4'-P energy: -82.358 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -54.953 tors. eta vs tors. theta energy: -100.271 Dist. restrs. and SS energy: 6.473 (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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1304.801020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.801020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.771927 (E_RNA) where: Base-Base interactions energy: -932.298 where: short stacking energy: -378.079 Base-Backbone interact. energy: -2.061 local terms energy: -379.412826 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -77.220 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -94.226 Dist. restrs. and SS energy: 8.971 (S_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: 38 Temperature: 1.200000 Total energy: -1305.283363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.283363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.470119 (E_RNA) where: Base-Base interactions energy: -937.916 where: short stacking energy: -374.056 Base-Backbone interact. energy: -0.420 local terms energy: -374.134494 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -105.697 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1291.761727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.761727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.950399 (E_RNA) where: Base-Base interactions energy: -925.503 where: short stacking energy: -360.191 Base-Backbone interact. energy: -1.394 local terms energy: -375.053554 where: bonds (distance) C4'-P energy: -86.364 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -91.384 flat angles P-C4'-P energy: -56.913 tors. eta vs tors. theta energy: -87.038 Dist. restrs. and SS energy: 10.189 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1196.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.446956 (E_RNA) where: Base-Base interactions energy: -861.727 where: short stacking energy: -342.433 Base-Backbone interact. energy: -1.931 local terms energy: -336.788808 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1172.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.681695 (E_RNA) where: Base-Base interactions energy: -854.850 where: short stacking energy: -326.583 Base-Backbone interact. energy: -1.377 local terms energy: -322.454742 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -85.689 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1603.063404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.063404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.795166 (E_RNA) where: Base-Base interactions energy: -1137.907 where: short stacking energy: -470.488 Base-Backbone interact. energy: -1.895 local terms energy: -464.992896 where: bonds (distance) C4'-P energy: -79.341 bonds (distance) P-C4' energy: -86.637 flat angles C4'-P-C4' energy: -101.243 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -128.141 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1569.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.208085 (E_RNA) where: Base-Base interactions energy: -1126.975 where: short stacking energy: -455.356 Base-Backbone interact. energy: -2.224 local terms energy: -441.008641 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -78.058 flat angles C4'-P-C4' energy: -94.228 flat angles P-C4'-P energy: -66.579 tors. eta vs tors. theta energy: -130.517 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1532.465429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.465429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.287993 (E_RNA) where: Base-Base interactions energy: -1099.571 where: short stacking energy: -452.382 Base-Backbone interact. energy: -2.504 local terms energy: -435.212327 where: bonds (distance) C4'-P energy: -75.874 bonds (distance) P-C4' energy: -82.323 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -125.705 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1418.962386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.962386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.336306 (E_RNA) where: Base-Base interactions energy: -1026.180 where: short stacking energy: -399.459 Base-Backbone interact. energy: -0.184 local terms energy: -412.972720 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -91.849 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -64.463 tors. eta vs tors. theta energy: -99.956 Dist. restrs. and SS energy: 20.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1389.766201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.766201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.513826 (E_RNA) where: Base-Base interactions energy: -1003.643 where: short stacking energy: -412.496 Base-Backbone interact. energy: -2.327 local terms energy: -391.544312 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -88.907 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 7.748 (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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1339.011840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.011840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.742935 (E_RNA) where: Base-Base interactions energy: -970.688 where: short stacking energy: -402.407 Base-Backbone interact. energy: 4.545 local terms energy: -381.599994 where: bonds (distance) C4'-P energy: -86.050 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -108.602 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1278.834183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.845907 (E_RNA) where: Base-Base interactions energy: -929.854 where: short stacking energy: -362.654 Base-Backbone interact. energy: -0.297 local terms energy: -361.694787 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -85.725 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -90.327 Dist. restrs. and SS energy: 13.012 (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: 39 Temperature: 1.250000 Total energy: -1251.439630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.439630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.274564 (E_RNA) where: Base-Base interactions energy: -903.377 where: short stacking energy: -340.635 Base-Backbone interact. energy: 4.039 local terms energy: -352.935861 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -76.843 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -80.448 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1242.916707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.916707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.230337 (E_RNA) where: Base-Base interactions energy: -905.085 where: short stacking energy: -343.437 Base-Backbone interact. energy: -0.518 local terms energy: -347.627543 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -97.696 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1174.056486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.056486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.409003 (E_RNA) where: Base-Base interactions energy: -861.194 where: short stacking energy: -342.378 Base-Backbone interact. energy: -3.002 local terms energy: -319.212232 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1606.305674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.305674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.697340 (E_RNA) where: Base-Base interactions energy: -1132.689 where: short stacking energy: -455.324 Base-Backbone interact. energy: -2.124 local terms energy: -472.884061 where: bonds (distance) C4'-P energy: -79.289 bonds (distance) P-C4' energy: -91.035 flat angles C4'-P-C4' energy: -100.953 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -134.594 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1574.058559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.058559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.904504 (E_RNA) where: Base-Base interactions energy: -1134.033 where: short stacking energy: -467.446 Base-Backbone interact. energy: -0.397 local terms energy: -440.474172 where: bonds (distance) C4'-P energy: -83.172 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -97.595 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -126.583 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1452.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.959822 (E_RNA) where: Base-Base interactions energy: -1054.498 where: short stacking energy: -425.335 Base-Backbone interact. energy: -1.110 local terms energy: -416.351235 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -78.976 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -112.826 Dist. restrs. and SS energy: 19.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1517.411336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.411336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.414280 (E_RNA) where: Base-Base interactions energy: -1109.521 where: short stacking energy: -460.928 Base-Backbone interact. energy: -1.148 local terms energy: -411.744409 where: bonds (distance) C4'-P energy: -73.249 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -91.109 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -127.722 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1401.288168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.288168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.059949 (E_RNA) where: Base-Base interactions energy: -997.653 where: short stacking energy: -407.200 Base-Backbone interact. energy: -3.843 local terms energy: -404.564795 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -87.254 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -108.647 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1293.809043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.809043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.987289 (E_RNA) where: Base-Base interactions energy: -920.936 where: short stacking energy: -387.304 Base-Backbone interact. energy: -1.147 local terms energy: -379.904321 where: bonds (distance) C4'-P energy: -76.482 bonds (distance) P-C4' energy: -75.403 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -99.377 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1269.746949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.746949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.203384 (E_RNA) where: Base-Base interactions energy: -902.823 where: short stacking energy: -361.865 Base-Backbone interact. energy: -1.289 local terms energy: -371.091413 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -84.078 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1314.719256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.719256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.119526 (E_RNA) where: Base-Base interactions energy: -942.116 where: short stacking energy: -387.125 Base-Backbone interact. energy: 4.042 local terms energy: -379.045270 where: bonds (distance) C4'-P energy: -73.851 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -86.983 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -99.921 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1254.723168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.723168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.665427 (E_RNA) where: Base-Base interactions energy: -926.817 where: short stacking energy: -362.573 Base-Backbone interact. energy: -1.602 local terms energy: -336.246823 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -99.429 Dist. restrs. and SS energy: 9.942 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1145.854989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.854989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.929006 (E_RNA) where: Base-Base interactions energy: -828.698 where: short stacking energy: -320.563 Base-Backbone interact. energy: -4.377 local terms energy: -318.854368 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -63.552 tors. eta vs tors. theta energy: -82.513 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1622.506910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.506910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.133546 (E_RNA) where: Base-Base interactions energy: -1150.459 where: short stacking energy: -469.832 Base-Backbone interact. energy: 0.106 local terms energy: -472.779941 where: bonds (distance) C4'-P energy: -81.373 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -104.911 flat angles P-C4'-P energy: -67.867 tors. eta vs tors. theta energy: -137.705 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1581.359885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.359885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.783954 (E_RNA) where: Base-Base interactions energy: -1124.964 where: short stacking energy: -464.763 Base-Backbone interact. energy: -1.243 local terms energy: -456.576599 where: bonds (distance) C4'-P energy: -83.628 bonds (distance) P-C4' energy: -86.038 flat angles C4'-P-C4' energy: -89.668 flat angles P-C4'-P energy: -59.544 tors. eta vs tors. theta energy: -137.698 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1467.332234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.332234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.468405 (E_RNA) where: Base-Base interactions energy: -1063.763 where: short stacking energy: -420.600 Base-Backbone interact. energy: -1.111 local terms energy: -420.594776 where: bonds (distance) C4'-P energy: -78.033 bonds (distance) P-C4' energy: -84.020 flat angles C4'-P-C4' energy: -80.731 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: -112.170 Dist. restrs. and SS energy: 18.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1516.458957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.458957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.212360 (E_RNA) where: Base-Base interactions energy: -1098.423 where: short stacking energy: -447.593 Base-Backbone interact. energy: -1.937 local terms energy: -420.851977 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -72.712 flat angles C4'-P-C4' energy: -87.978 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -123.391 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1403.770525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.770525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.308476 (E_RNA) where: Base-Base interactions energy: -997.502 where: short stacking energy: -409.709 Base-Backbone interact. energy: -1.251 local terms energy: -414.554923 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -86.494 flat angles C4'-P-C4' energy: -85.525 flat angles P-C4'-P energy: -61.087 tors. eta vs tors. theta energy: -111.397 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1298.044551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.044551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.140655 (E_RNA) where: Base-Base interactions energy: -925.082 where: short stacking energy: -384.139 Base-Backbone interact. energy: -1.059 local terms energy: -380.999137 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -93.429 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -94.839 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1309.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.808384 (E_RNA) where: Base-Base interactions energy: -933.726 where: short stacking energy: -362.614 Base-Backbone interact. energy: 0.039 local terms energy: -385.121973 where: bonds (distance) C4'-P energy: -66.637 bonds (distance) P-C4' energy: -78.117 flat angles C4'-P-C4' energy: -86.765 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -95.561 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1308.947873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.947873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.662229 (E_RNA) where: Base-Base interactions energy: -922.225 where: short stacking energy: -373.424 Base-Backbone interact. energy: -0.196 local terms energy: -392.241497 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -81.680 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -110.518 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1243.411094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.411094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.372728 (E_RNA) where: Base-Base interactions energy: -894.017 where: short stacking energy: -338.420 Base-Backbone interact. energy: -0.072 local terms energy: -355.283352 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1150.182465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.182465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.105688 (E_RNA) where: Base-Base interactions energy: -839.358 where: short stacking energy: -315.951 Base-Backbone interact. energy: 1.428 local terms energy: -319.175138 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1606.271312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.271312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.707795 (E_RNA) where: Base-Base interactions energy: -1142.869 where: short stacking energy: -472.570 Base-Backbone interact. energy: -0.615 local terms energy: -464.223394 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -85.519 flat angles C4'-P-C4' energy: -98.741 flat angles P-C4'-P energy: -69.087 tors. eta vs tors. theta energy: -132.975 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1539.287892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.287892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.560323 (E_RNA) where: Base-Base interactions energy: -1097.392 where: short stacking energy: -442.017 Base-Backbone interact. energy: -1.070 local terms energy: -442.099193 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -88.906 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -124.873 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1536.279898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.279898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.936350 (E_RNA) where: Base-Base interactions energy: -1086.772 where: short stacking energy: -432.487 Base-Backbone interact. energy: -1.038 local terms energy: -454.126593 where: bonds (distance) C4'-P energy: -83.958 bonds (distance) P-C4' energy: -83.208 flat angles C4'-P-C4' energy: -99.769 flat angles P-C4'-P energy: -70.206 tors. eta vs tors. theta energy: -116.986 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1436.312355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.312355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.444410 (E_RNA) where: Base-Base interactions energy: -1031.219 where: short stacking energy: -407.479 Base-Backbone interact. energy: 0.180 local terms energy: -429.405746 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -90.723 flat angles C4'-P-C4' energy: -99.078 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -109.713 Dist. restrs. and SS energy: 24.132 (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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1391.915842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.915842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.269137 (E_RNA) where: Base-Base interactions energy: -1003.217 where: short stacking energy: -421.458 Base-Backbone interact. energy: 4.051 local terms energy: -398.103792 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -97.847 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -111.332 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1319.545608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.545608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.859249 (E_RNA) where: Base-Base interactions energy: -939.663 where: short stacking energy: -405.513 Base-Backbone interact. energy: 0.960 local terms energy: -389.155618 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -84.388 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -113.799 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1368.163420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.163420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.095567 (E_RNA) where: Base-Base interactions energy: -982.158 where: short stacking energy: -396.348 Base-Backbone interact. energy: -2.868 local terms energy: -388.069513 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -103.554 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1235.139223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.139223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.884902 (E_RNA) where: Base-Base interactions energy: -891.258 where: short stacking energy: -318.246 Base-Backbone interact. energy: -1.766 local terms energy: -348.861267 where: bonds (distance) C4'-P energy: -69.946 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -82.145 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -86.853 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1264.194713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.194713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.698670 (E_RNA) where: Base-Base interactions energy: -917.639 where: short stacking energy: -365.094 Base-Backbone interact. energy: -2.592 local terms energy: -354.467639 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -73.189 flat angles C4'-P-C4' energy: -84.752 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1177.973253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.973253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.626989 (E_RNA) where: Base-Base interactions energy: -834.247 where: short stacking energy: -326.270 Base-Backbone interact. energy: 0.353 local terms energy: -347.733043 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -85.685 Dist. restrs. and SS energy: 3.654 (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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1605.169050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.169050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.923800 (E_RNA) where: Base-Base interactions energy: -1130.676 where: short stacking energy: -459.797 Base-Backbone interact. energy: -1.879 local terms energy: -473.368609 where: bonds (distance) C4'-P energy: -92.747 bonds (distance) P-C4' energy: -87.479 flat angles C4'-P-C4' energy: -98.098 flat angles P-C4'-P energy: -74.495 tors. eta vs tors. theta energy: -120.550 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1566.520410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.520410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.321256 (E_RNA) where: Base-Base interactions energy: -1116.672 where: short stacking energy: -444.012 Base-Backbone interact. energy: -1.998 local terms energy: -448.651352 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -85.321 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -125.713 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1531.146234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.146234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.302961 (E_RNA) where: Base-Base interactions energy: -1104.052 where: short stacking energy: -442.885 Base-Backbone interact. energy: -1.195 local terms energy: -427.055756 where: bonds (distance) C4'-P energy: -72.389 bonds (distance) P-C4' energy: -84.098 flat angles C4'-P-C4' energy: -93.617 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -121.461 Dist. restrs. and SS energy: 1.157 (S_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: 43 Temperature: 1.050000 Total energy: -1448.828915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.828915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.232792 (E_RNA) where: Base-Base interactions energy: -1023.948 where: short stacking energy: -419.371 Base-Backbone interact. energy: -1.785 local terms energy: -431.499041 where: bonds (distance) C4'-P energy: -78.922 bonds (distance) P-C4' energy: -79.573 flat angles C4'-P-C4' energy: -94.327 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -115.010 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1392.314261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.314261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.916080 (E_RNA) where: Base-Base interactions energy: -1025.548 where: short stacking energy: -411.914 Base-Backbone interact. energy: -1.573 local terms energy: -395.795175 where: bonds (distance) C4'-P energy: -79.208 bonds (distance) P-C4' energy: -77.205 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -108.276 Dist. restrs. and SS energy: 30.602 (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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1336.035865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.035865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.667114 (E_RNA) where: Base-Base interactions energy: -954.445 where: short stacking energy: -404.146 Base-Backbone interact. energy: 0.426 local terms energy: -383.648157 where: bonds (distance) C4'-P energy: -68.966 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1362.774609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.774609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.068637 (E_RNA) where: Base-Base interactions energy: -977.653 where: short stacking energy: -397.820 Base-Backbone interact. energy: -0.947 local terms energy: -395.468847 where: bonds (distance) C4'-P energy: -73.644 bonds (distance) P-C4' energy: -77.369 flat angles C4'-P-C4' energy: -88.244 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 11.294 (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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1241.061510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.061510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.529857 (E_RNA) where: Base-Base interactions energy: -886.227 where: short stacking energy: -343.969 Base-Backbone interact. energy: 0.187 local terms energy: -364.489632 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -77.664 flat angles C4'-P-C4' energy: -85.567 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -87.539 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1214.667237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.667237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.504111 (E_RNA) where: Base-Base interactions energy: -889.546 where: short stacking energy: -342.858 Base-Backbone interact. energy: -0.393 local terms energy: -336.565751 where: bonds (distance) C4'-P energy: -68.521 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1147.284540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.284540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.229408 (E_RNA) where: Base-Base interactions energy: -818.421 where: short stacking energy: -306.042 Base-Backbone interact. energy: -2.253 local terms energy: -330.554603 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -72.275 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -53.997 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1588.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.928677 (E_RNA) where: Base-Base interactions energy: -1113.604 where: short stacking energy: -465.046 Base-Backbone interact. energy: -3.024 local terms energy: -478.300354 where: bonds (distance) C4'-P energy: -99.844 bonds (distance) P-C4' energy: -86.479 flat angles C4'-P-C4' energy: -96.766 flat angles P-C4'-P energy: -66.204 tors. eta vs tors. theta energy: -129.008 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1577.499739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.499739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.431726 (E_RNA) where: Base-Base interactions energy: -1118.990 where: short stacking energy: -467.020 Base-Backbone interact. energy: 0.123 local terms energy: -459.564613 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -85.375 flat angles C4'-P-C4' energy: -99.797 flat angles P-C4'-P energy: -66.996 tors. eta vs tors. theta energy: -134.077 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1532.664905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.664905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.797296 (E_RNA) where: Base-Base interactions energy: -1100.025 where: short stacking energy: -447.835 Base-Backbone interact. energy: -0.770 local terms energy: -433.002503 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -83.830 flat angles C4'-P-C4' energy: -96.611 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -125.245 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1425.816869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.816869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.046070 (E_RNA) where: Base-Base interactions energy: -1008.652 where: short stacking energy: -401.382 Base-Backbone interact. energy: -0.297 local terms energy: -426.097171 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -89.586 flat angles C4'-P-C4' energy: -88.450 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -108.119 Dist. restrs. and SS energy: 9.229 (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: 44 Temperature: 1.100000 Total energy: -1419.659826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.659826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.797521 (E_RNA) where: Base-Base interactions energy: -1042.402 where: short stacking energy: -425.523 Base-Backbone interact. energy: -3.039 local terms energy: -400.357088 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -79.170 flat angles C4'-P-C4' energy: -96.548 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -110.657 Dist. restrs. and SS energy: 26.138 (S_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: 44 Temperature: 1.150000 Total energy: -1372.235302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.235302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.094911 (E_RNA) where: Base-Base interactions energy: -977.923 where: short stacking energy: -404.484 Base-Backbone interact. energy: 0.210 local terms energy: -396.382045 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -86.376 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -113.873 Dist. restrs. and SS energy: 1.860 (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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1348.899106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.899106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.907519 (E_RNA) where: Base-Base interactions energy: -980.036 where: short stacking energy: -404.534 Base-Backbone interact. energy: -1.089 local terms energy: -376.782874 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -88.368 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -100.447 Dist. restrs. and SS energy: 9.008 (S_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: 44 Temperature: 1.250000 Total energy: -1231.854880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.854880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.566664 (E_RNA) where: Base-Base interactions energy: -878.621 where: short stacking energy: -350.294 Base-Backbone interact. energy: -1.068 local terms energy: -359.877710 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 7.712 (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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1223.887620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.887620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.098355 (E_RNA) where: Base-Base interactions energy: -888.908 where: short stacking energy: -344.386 Base-Backbone interact. energy: -0.352 local terms energy: -341.838612 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1194.075022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.075022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.642907 (E_RNA) where: Base-Base interactions energy: -873.353 where: short stacking energy: -346.278 Base-Backbone interact. energy: -1.335 local terms energy: -329.955135 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: 10.568 (S_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: 45 Temperature: 0.900000 Total energy: -1612.533039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.533039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.170860 (E_RNA) where: Base-Base interactions energy: -1139.481 where: short stacking energy: -475.913 Base-Backbone interact. energy: -1.834 local terms energy: -479.855947 where: bonds (distance) C4'-P energy: -87.807 bonds (distance) P-C4' energy: -90.184 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -69.935 tors. eta vs tors. theta energy: -128.438 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1579.723071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.723071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.011368 (E_RNA) where: Base-Base interactions energy: -1107.156 where: short stacking energy: -464.716 Base-Backbone interact. energy: -0.836 local terms energy: -473.019844 where: bonds (distance) C4'-P energy: -85.414 bonds (distance) P-C4' energy: -87.838 flat angles C4'-P-C4' energy: -95.579 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -140.572 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1551.730248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.730248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.790919 (E_RNA) where: Base-Base interactions energy: -1107.989 where: short stacking energy: -446.469 Base-Backbone interact. energy: -0.331 local terms energy: -444.470889 where: bonds (distance) C4'-P energy: -83.827 bonds (distance) P-C4' energy: -86.123 flat angles C4'-P-C4' energy: -88.792 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -124.150 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1405.640306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.640306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.049723 (E_RNA) where: Base-Base interactions energy: -1001.790 where: short stacking energy: -396.688 Base-Backbone interact. energy: 4.000 local terms energy: -411.260274 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -74.065 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -72.099 tors. eta vs tors. theta energy: -106.299 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1390.559285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.559285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.724970 (E_RNA) where: Base-Base interactions energy: -1020.095 where: short stacking energy: -400.970 Base-Backbone interact. energy: -2.007 local terms energy: -398.622979 where: bonds (distance) C4'-P energy: -70.961 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -86.014 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -109.739 Dist. restrs. and SS energy: 30.166 (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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1371.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.327896 (E_RNA) where: Base-Base interactions energy: -980.656 where: short stacking energy: -386.496 Base-Backbone interact. energy: -1.698 local terms energy: -391.974061 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -91.543 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 2.517 (S_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: 45 Temperature: 1.200000 Total energy: -1322.291945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.291945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.744239 (E_RNA) where: Base-Base interactions energy: -929.333 where: short stacking energy: -363.867 Base-Backbone interact. energy: 0.131 local terms energy: -394.542202 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -81.522 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -98.791 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1235.673755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.766205 (E_RNA) where: Base-Base interactions energy: -897.096 where: short stacking energy: -348.335 Base-Backbone interact. energy: 5.293 local terms energy: -351.963229 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -87.032 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1250.449223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.449223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.724284 (E_RNA) where: Base-Base interactions energy: -922.769 where: short stacking energy: -364.641 Base-Backbone interact. energy: 2.955 local terms energy: -341.910417 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -97.900 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1183.426860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.426860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.728737 (E_RNA) where: Base-Base interactions energy: -862.555 where: short stacking energy: -337.362 Base-Backbone interact. energy: -2.727 local terms energy: -326.446870 where: bonds (distance) C4'-P energy: -76.339 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1604.294068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.294068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.437929 (E_RNA) where: Base-Base interactions energy: -1134.539 where: short stacking energy: -466.041 Base-Backbone interact. energy: -1.638 local terms energy: -469.260676 where: bonds (distance) C4'-P energy: -82.273 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -98.733 flat angles P-C4'-P energy: -74.944 tors. eta vs tors. theta energy: -133.120 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: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1585.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.314958 (E_RNA) where: Base-Base interactions energy: -1134.962 where: short stacking energy: -460.724 Base-Backbone interact. energy: -2.224 local terms energy: -454.129323 where: bonds (distance) C4'-P energy: -77.822 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -100.630 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -124.875 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1536.592816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.592816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.493021 (E_RNA) where: Base-Base interactions energy: -1087.429 where: short stacking energy: -443.710 Base-Backbone interact. energy: -1.480 local terms energy: -448.584178 where: bonds (distance) C4'-P energy: -78.069 bonds (distance) P-C4' energy: -87.403 flat angles C4'-P-C4' energy: -94.626 flat angles P-C4'-P energy: -60.935 tors. eta vs tors. theta energy: -127.551 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1424.368523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.368523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.235644 (E_RNA) where: Base-Base interactions energy: -1023.712 where: short stacking energy: -419.269 Base-Backbone interact. energy: 3.955 local terms energy: -410.478293 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -86.223 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -108.294 Dist. restrs. and SS energy: 5.867 (S_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: 46 Temperature: 1.100000 Total energy: -1394.388394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.388394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.279663 (E_RNA) where: Base-Base interactions energy: -1011.274 where: short stacking energy: -398.024 Base-Backbone interact. energy: -0.234 local terms energy: -407.771571 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -83.564 flat angles C4'-P-C4' energy: -97.302 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -105.348 Dist. restrs. and SS energy: 24.891 (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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1372.987825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.364096 (E_RNA) where: Base-Base interactions energy: -974.715 where: short stacking energy: -414.539 Base-Backbone interact. energy: -1.900 local terms energy: -404.749600 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -85.456 flat angles C4'-P-C4' energy: -91.528 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -109.450 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1319.513106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.513106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.798214 (E_RNA) where: Base-Base interactions energy: -951.899 where: short stacking energy: -394.116 Base-Backbone interact. energy: 4.085 local terms energy: -376.984207 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -104.457 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1280.451238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.451238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.582183 (E_RNA) where: Base-Base interactions energy: -907.612 where: short stacking energy: -354.014 Base-Backbone interact. energy: -2.496 local terms energy: -376.474441 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -88.722 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 6.131 (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: 46 Temperature: 1.300000 Total energy: -1250.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.671869 (E_RNA) where: Base-Base interactions energy: -922.452 where: short stacking energy: -366.960 Base-Backbone interact. energy: -1.692 local terms energy: -329.527357 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1164.499555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.499555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.666521 (E_RNA) where: Base-Base interactions energy: -823.646 where: short stacking energy: -327.547 Base-Backbone interact. energy: -0.309 local terms energy: -346.711647 where: bonds (distance) C4'-P energy: -71.192 bonds (distance) P-C4' energy: -72.154 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: 6.167 (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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1619.823332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.823332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.378365 (E_RNA) where: Base-Base interactions energy: -1149.260 where: short stacking energy: -471.574 Base-Backbone interact. energy: -0.778 local terms energy: -471.340038 where: bonds (distance) C4'-P energy: -92.137 bonds (distance) P-C4' energy: -81.599 flat angles C4'-P-C4' energy: -97.967 flat angles P-C4'-P energy: -63.835 tors. eta vs tors. theta energy: -135.801 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1575.196221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.196221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.670720 (E_RNA) where: Base-Base interactions energy: -1121.068 where: short stacking energy: -461.856 Base-Backbone interact. energy: -0.903 local terms energy: -458.700257 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -91.022 flat angles C4'-P-C4' energy: -97.803 flat angles P-C4'-P energy: -75.355 tors. eta vs tors. theta energy: -116.089 Dist. restrs. and SS energy: 5.474 (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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1544.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.227273 (E_RNA) where: Base-Base interactions energy: -1097.283 where: short stacking energy: -456.314 Base-Backbone interact. energy: -0.797 local terms energy: -447.147179 where: bonds (distance) C4'-P energy: -87.266 bonds (distance) P-C4' energy: -76.628 flat angles C4'-P-C4' energy: -92.253 flat angles P-C4'-P energy: -62.947 tors. eta vs tors. theta energy: -128.054 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1431.206603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.206603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.904644 (E_RNA) where: Base-Base interactions energy: -1008.345 where: short stacking energy: -411.821 Base-Backbone interact. energy: -2.160 local terms energy: -428.399498 where: bonds (distance) C4'-P energy: -75.235 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -100.800 flat angles P-C4'-P energy: -68.933 tors. eta vs tors. theta energy: -116.407 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1385.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.069135 (E_RNA) where: Base-Base interactions energy: -992.930 where: short stacking energy: -412.197 Base-Backbone interact. energy: -2.315 local terms energy: -416.824980 where: bonds (distance) C4'-P energy: -78.731 bonds (distance) P-C4' energy: -86.270 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -115.315 Dist. restrs. and SS energy: 26.555 (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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1426.185100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.185100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.479990 (E_RNA) where: Base-Base interactions energy: -1005.615 where: short stacking energy: -415.911 Base-Backbone interact. energy: -2.693 local terms energy: -426.171939 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -86.555 flat angles C4'-P-C4' energy: -97.882 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -111.848 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1313.760374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.760374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.857048 (E_RNA) where: Base-Base interactions energy: -935.243 where: short stacking energy: -362.199 Base-Backbone interact. energy: -0.448 local terms energy: -385.165538 where: bonds (distance) C4'-P energy: -73.600 bonds (distance) P-C4' energy: -83.066 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -96.886 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1293.249077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.249077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.095867 (E_RNA) where: Base-Base interactions energy: -939.582 where: short stacking energy: -374.742 Base-Backbone interact. energy: -1.979 local terms energy: -363.535593 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 11.847 (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: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1268.122913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.122913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.785821 (E_RNA) where: Base-Base interactions energy: -894.022 where: short stacking energy: -352.081 Base-Backbone interact. energy: -0.443 local terms energy: -377.320229 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -95.215 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1192.463741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.463741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.718027 (E_RNA) where: Base-Base interactions energy: -866.521 where: short stacking energy: -345.144 Base-Backbone interact. energy: -2.073 local terms energy: -337.124552 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -82.618 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -90.873 Dist. restrs. and SS energy: 13.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1610.651813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.651813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.821966 (E_RNA) where: Base-Base interactions energy: -1127.688 where: short stacking energy: -450.326 Base-Backbone interact. energy: -1.467 local terms energy: -482.666564 where: bonds (distance) C4'-P energy: -85.930 bonds (distance) P-C4' energy: -94.410 flat angles C4'-P-C4' energy: -94.180 flat angles P-C4'-P energy: -76.326 tors. eta vs tors. theta energy: -131.821 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1558.979202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.979202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.445148 (E_RNA) where: Base-Base interactions energy: -1120.076 where: short stacking energy: -443.195 Base-Backbone interact. energy: -1.527 local terms energy: -437.842336 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -93.474 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -115.819 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1526.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.985694 (E_RNA) where: Base-Base interactions energy: -1076.863 where: short stacking energy: -454.155 Base-Backbone interact. energy: -0.945 local terms energy: -450.177198 where: bonds (distance) C4'-P energy: -85.125 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -97.501 flat angles P-C4'-P energy: -58.559 tors. eta vs tors. theta energy: -128.491 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1420.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.988798 (E_RNA) where: Base-Base interactions energy: -1004.184 where: short stacking energy: -408.561 Base-Backbone interact. energy: -1.761 local terms energy: -428.043554 where: bonds (distance) C4'-P energy: -79.750 bonds (distance) P-C4' energy: -87.004 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -110.650 Dist. restrs. and SS energy: 13.536 (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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1424.513596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.513596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.546163 (E_RNA) where: Base-Base interactions energy: -1017.725 where: short stacking energy: -418.495 Base-Backbone interact. energy: -1.138 local terms energy: -411.682597 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -88.960 flat angles P-C4'-P energy: -63.427 tors. eta vs tors. theta energy: -116.313 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1327.525619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.525619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.690020 (E_RNA) where: Base-Base interactions energy: -967.757 where: short stacking energy: -380.068 Base-Backbone interact. energy: 0.522 local terms energy: -385.454481 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -76.245 flat angles C4'-P-C4' energy: -83.386 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -103.560 Dist. restrs. and SS energy: 25.164 (S_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: 48 Temperature: 1.200000 Total energy: -1372.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.606057 (E_RNA) where: Base-Base interactions energy: -980.461 where: short stacking energy: -383.031 Base-Backbone interact. energy: -3.664 local terms energy: -390.480395 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -82.988 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 1.795 (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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1250.113583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.113583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.746831 (E_RNA) where: Base-Base interactions energy: -901.298 where: short stacking energy: -362.953 Base-Backbone interact. energy: -1.868 local terms energy: -357.580937 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -90.851 Dist. restrs. and SS energy: 10.633 (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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1287.590834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.590834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.225298 (E_RNA) where: Base-Base interactions energy: -936.555 where: short stacking energy: -371.540 Base-Backbone interact. energy: 0.098 local terms energy: -353.767845 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -89.302 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1183.775126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.775126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.205530 (E_RNA) where: Base-Base interactions energy: -866.543 where: short stacking energy: -330.031 Base-Backbone interact. energy: -1.541 local terms energy: -329.121397 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -87.859 Dist. restrs. and SS energy: 13.430 (S_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: 49 Temperature: 0.900000 Total energy: -1602.962020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.962020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.522508 (E_RNA) where: Base-Base interactions energy: -1135.588 where: short stacking energy: -457.818 Base-Backbone interact. energy: -2.265 local terms energy: -465.670098 where: bonds (distance) C4'-P energy: -86.598 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -99.174 flat angles P-C4'-P energy: -64.130 tors. eta vs tors. theta energy: -131.680 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1564.574726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.574726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.513284 (E_RNA) where: Base-Base interactions energy: -1117.929 where: short stacking energy: -456.197 Base-Backbone interact. energy: -1.324 local terms energy: -449.260320 where: bonds (distance) C4'-P energy: -82.853 bonds (distance) P-C4' energy: -82.902 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -131.797 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1519.704353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.704353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.833174 (E_RNA) where: Base-Base interactions energy: -1106.914 where: short stacking energy: -431.203 Base-Backbone interact. energy: -1.219 local terms energy: -412.699796 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -76.689 flat angles C4'-P-C4' energy: -89.823 flat angles P-C4'-P energy: -59.577 tors. eta vs tors. theta energy: -115.643 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1497.296924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.296924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.915631 (E_RNA) where: Base-Base interactions energy: -1089.682 where: short stacking energy: -429.139 Base-Backbone interact. energy: -1.163 local terms energy: -410.070532 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -75.144 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -115.160 Dist. restrs. and SS energy: 3.619 (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: 49 Temperature: 1.100000 Total energy: -1420.106782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.106782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.710326 (E_RNA) where: Base-Base interactions energy: -1014.843 where: short stacking energy: -427.827 Base-Backbone interact. energy: -2.354 local terms energy: -408.514020 where: bonds (distance) C4'-P energy: -75.947 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -86.638 flat angles P-C4'-P energy: -64.822 tors. eta vs tors. theta energy: -115.592 Dist. restrs. and SS energy: 5.604 (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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1345.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.110784 (E_RNA) where: Base-Base interactions energy: -977.495 where: short stacking energy: -397.066 Base-Backbone interact. energy: 2.351 local terms energy: -399.966962 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -79.414 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -107.887 Dist. restrs. and SS energy: 29.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1342.317690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.317690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.865513 (E_RNA) where: Base-Base interactions energy: -949.267 where: short stacking energy: -373.768 Base-Backbone interact. energy: -0.479 local terms energy: -394.118697 where: bonds (distance) C4'-P energy: -78.629 bonds (distance) P-C4' energy: -76.741 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -67.008 tors. eta vs tors. theta energy: -87.957 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1297.921066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.921066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.870693 (E_RNA) where: Base-Base interactions energy: -968.614 where: short stacking energy: -370.116 Base-Backbone interact. energy: -3.224 local terms energy: -331.032662 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -69.744 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1253.780149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.780149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.989632 (E_RNA) where: Base-Base interactions energy: -893.556 where: short stacking energy: -350.856 Base-Backbone interact. energy: 10.527 local terms energy: -373.960968 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -82.125 flat angles C4'-P-C4' energy: -94.019 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -87.483 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1165.541526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.541526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.377991 (E_RNA) where: Base-Base interactions energy: -852.084 where: short stacking energy: -314.945 Base-Backbone interact. energy: -0.690 local terms energy: -327.603918 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -70.265 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: 14.836 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1597.236999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.236999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.484172 (E_RNA) where: Base-Base interactions energy: -1130.487 where: short stacking energy: -478.977 Base-Backbone interact. energy: -2.008 local terms energy: -465.989608 where: bonds (distance) C4'-P energy: -90.141 bonds (distance) P-C4' energy: -87.260 flat angles C4'-P-C4' energy: -97.474 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -132.052 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1573.812111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.812111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.548201 (E_RNA) where: Base-Base interactions energy: -1128.677 where: short stacking energy: -466.684 Base-Backbone interact. energy: 2.120 local terms energy: -447.990477 where: bonds (distance) C4'-P energy: -85.311 bonds (distance) P-C4' energy: -81.773 flat angles C4'-P-C4' energy: -97.244 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -127.768 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1517.269853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.269853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.620146 (E_RNA) where: Base-Base interactions energy: -1075.260 where: short stacking energy: -427.588 Base-Backbone interact. energy: -1.225 local terms energy: -443.135184 where: bonds (distance) C4'-P energy: -82.765 bonds (distance) P-C4' energy: -82.491 flat angles C4'-P-C4' energy: -93.819 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -114.720 Dist. restrs. and SS energy: 2.350 (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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1490.091544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.091544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.477960 (E_RNA) where: Base-Base interactions energy: -1069.560 where: short stacking energy: -433.587 Base-Backbone interact. energy: -0.228 local terms energy: -423.690360 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -85.700 flat angles C4'-P-C4' energy: -90.688 flat angles P-C4'-P energy: -66.224 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1396.705217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.705217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.255973 (E_RNA) where: Base-Base interactions energy: -1009.430 where: short stacking energy: -411.666 Base-Backbone interact. energy: -2.603 local terms energy: -398.223341 where: bonds (distance) C4'-P energy: -72.733 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -87.714 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -111.599 Dist. restrs. and SS energy: 13.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1319.564227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.564227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.894311 (E_RNA) where: Base-Base interactions energy: -964.912 where: short stacking energy: -397.182 Base-Backbone interact. energy: 0.857 local terms energy: -382.839366 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -87.262 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -104.081 Dist. restrs. and SS energy: 27.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1342.904614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.904614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.454176 (E_RNA) where: Base-Base interactions energy: -951.559 where: short stacking energy: -393.962 Base-Backbone interact. energy: -3.003 local terms energy: -392.891874 where: bonds (distance) C4'-P energy: -77.152 bonds (distance) P-C4' energy: -87.880 flat angles C4'-P-C4' energy: -85.611 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -95.761 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1288.111827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.111827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.397814 (E_RNA) where: Base-Base interactions energy: -927.989 where: short stacking energy: -354.349 Base-Backbone interact. energy: -5.094 local terms energy: -356.315078 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -74.199 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1210.163005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.163005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.826284 (E_RNA) where: Base-Base interactions energy: -874.622 where: short stacking energy: -340.035 Base-Backbone interact. energy: -1.414 local terms energy: -338.789471 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1153.604527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.604527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.351127 (E_RNA) where: Base-Base interactions energy: -825.532 where: short stacking energy: -321.197 Base-Backbone interact. energy: -0.329 local terms energy: -340.490438 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -81.512 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: 12.747 (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: 51 Temperature: 0.900000 Total energy: -1609.907653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.907653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.310206 (E_RNA) where: Base-Base interactions energy: -1134.343 where: short stacking energy: -472.926 Base-Backbone interact. energy: -1.032 local terms energy: -474.935851 where: bonds (distance) C4'-P energy: -89.544 bonds (distance) P-C4' energy: -88.493 flat angles C4'-P-C4' energy: -95.607 flat angles P-C4'-P energy: -69.628 tors. eta vs tors. theta energy: -131.664 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1536.040149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.040149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.204170 (E_RNA) where: Base-Base interactions energy: -1107.914 where: short stacking energy: -428.981 Base-Backbone interact. energy: -1.417 local terms energy: -428.873697 where: bonds (distance) C4'-P energy: -79.064 bonds (distance) P-C4' energy: -80.000 flat angles C4'-P-C4' energy: -95.545 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -119.477 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1557.111924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.111924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.554494 (E_RNA) where: Base-Base interactions energy: -1108.262 where: short stacking energy: -442.853 Base-Backbone interact. energy: -1.455 local terms energy: -448.837277 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -91.706 flat angles P-C4'-P energy: -72.061 tors. eta vs tors. theta energy: -128.964 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1487.733744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.733744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.003287 (E_RNA) where: Base-Base interactions energy: -1072.771 where: short stacking energy: -443.461 Base-Backbone interact. energy: -0.686 local terms energy: -417.546654 where: bonds (distance) C4'-P energy: -79.203 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -94.957 flat angles P-C4'-P energy: -54.324 tors. eta vs tors. theta energy: -124.086 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1382.656455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.656455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.612859 (E_RNA) where: Base-Base interactions energy: -977.541 where: short stacking energy: -397.956 Base-Backbone interact. energy: -0.281 local terms energy: -414.791361 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -94.218 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -114.549 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1372.746379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.746379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.583771 (E_RNA) where: Base-Base interactions energy: -992.723 where: short stacking energy: -412.324 Base-Backbone interact. energy: -1.262 local terms energy: -386.598395 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -78.817 flat angles P-C4'-P energy: -59.281 tors. eta vs tors. theta energy: -111.548 Dist. restrs. and SS energy: 7.837 (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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1290.144818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.508967 (E_RNA) where: Base-Base interactions energy: -943.013 where: short stacking energy: -380.790 Base-Backbone interact. energy: -0.240 local terms energy: -370.256461 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -78.141 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -98.083 Dist. restrs. and SS energy: 23.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1278.744750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.979335 (E_RNA) where: Base-Base interactions energy: -914.246 where: short stacking energy: -380.143 Base-Backbone interact. energy: 0.209 local terms energy: -372.942834 where: bonds (distance) C4'-P energy: -67.972 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -92.023 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1226.781588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.781588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.999480 (E_RNA) where: Base-Base interactions energy: -905.822 where: short stacking energy: -353.163 Base-Backbone interact. energy: -1.432 local terms energy: -326.745670 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -85.998 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: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1170.942789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.942789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.810192 (E_RNA) where: Base-Base interactions energy: -824.999 where: short stacking energy: -336.098 Base-Backbone interact. energy: 3.635 local terms energy: -369.445293 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -72.040 flat angles C4'-P-C4' energy: -84.674 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 19.867 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1603.868740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.868740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.437487 (E_RNA) where: Base-Base interactions energy: -1130.244 where: short stacking energy: -475.185 Base-Backbone interact. energy: -1.083 local terms energy: -473.110414 where: bonds (distance) C4'-P energy: -79.184 bonds (distance) P-C4' energy: -90.239 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -73.836 tors. eta vs tors. theta energy: -136.247 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1552.232760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.232760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.981499 (E_RNA) where: Base-Base interactions energy: -1101.728 where: short stacking energy: -446.035 Base-Backbone interact. energy: -1.293 local terms energy: -449.960726 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -96.595 flat angles P-C4'-P energy: -70.297 tors. eta vs tors. theta energy: -117.031 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1535.460603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.460603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.078080 (E_RNA) where: Base-Base interactions energy: -1090.723 where: short stacking energy: -441.531 Base-Backbone interact. energy: -1.246 local terms energy: -444.109547 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -98.923 flat angles C4'-P-C4' energy: -86.467 flat angles P-C4'-P energy: -59.281 tors. eta vs tors. theta energy: -128.632 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1469.621847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.621847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.547060 (E_RNA) where: Base-Base interactions energy: -1046.855 where: short stacking energy: -434.622 Base-Backbone interact. energy: -0.622 local terms energy: -425.070801 where: bonds (distance) C4'-P energy: -78.795 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -95.056 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -118.582 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1394.226856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.226856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.123915 (E_RNA) where: Base-Base interactions energy: -1002.429 where: short stacking energy: -402.604 Base-Backbone interact. energy: 1.104 local terms energy: -399.798687 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -95.883 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -108.604 Dist. restrs. and SS energy: 6.897 (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: 52 Temperature: 1.150000 Total energy: -1382.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.470184 (E_RNA) where: Base-Base interactions energy: -988.957 where: short stacking energy: -385.678 Base-Backbone interact. energy: -2.862 local terms energy: -392.650983 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -83.007 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -94.696 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1336.101287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.101287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.343842 (E_RNA) where: Base-Base interactions energy: -955.362 where: short stacking energy: -396.536 Base-Backbone interact. energy: 1.942 local terms energy: -393.924456 where: bonds (distance) C4'-P energy: -73.249 bonds (distance) P-C4' energy: -79.392 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -99.017 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1231.856942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.856942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.208071 (E_RNA) where: Base-Base interactions energy: -903.341 where: short stacking energy: -349.317 Base-Backbone interact. energy: -2.282 local terms energy: -359.584536 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -79.832 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -99.006 Dist. restrs. and SS energy: 33.351 (S_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: 52 Temperature: 1.300000 Total energy: -1187.009903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.009903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.065142 (E_RNA) where: Base-Base interactions energy: -872.382 where: short stacking energy: -331.539 Base-Backbone interact. energy: -4.276 local terms energy: -321.407175 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: 11.055 (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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1230.159718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.159718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.300403 (E_RNA) where: Base-Base interactions energy: -893.466 where: short stacking energy: -345.268 Base-Backbone interact. energy: 1.040 local terms energy: -342.874259 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -78.893 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -90.384 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1615.591510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.591510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.372148 (E_RNA) where: Base-Base interactions energy: -1143.650 where: short stacking energy: -471.263 Base-Backbone interact. energy: -1.391 local terms energy: -472.331112 where: bonds (distance) C4'-P energy: -82.130 bonds (distance) P-C4' energy: -90.882 flat angles C4'-P-C4' energy: -100.178 flat angles P-C4'-P energy: -63.954 tors. eta vs tors. theta energy: -135.188 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1571.497620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.497620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.844703 (E_RNA) where: Base-Base interactions energy: -1120.198 where: short stacking energy: -451.980 Base-Backbone interact. energy: -1.886 local terms energy: -451.761407 where: bonds (distance) C4'-P energy: -82.342 bonds (distance) P-C4' energy: -80.789 flat angles C4'-P-C4' energy: -100.569 flat angles P-C4'-P energy: -58.130 tors. eta vs tors. theta energy: -129.931 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1516.778060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.778060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.577485 (E_RNA) where: Base-Base interactions energy: -1085.411 where: short stacking energy: -429.110 Base-Backbone interact. energy: -1.340 local terms energy: -430.826196 where: bonds (distance) C4'-P energy: -83.337 bonds (distance) P-C4' energy: -87.098 flat angles C4'-P-C4' energy: -90.019 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -112.116 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1490.016712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.016712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.334589 (E_RNA) where: Base-Base interactions energy: -1064.452 where: short stacking energy: -434.897 Base-Backbone interact. energy: 1.033 local terms energy: -428.915271 where: bonds (distance) C4'-P energy: -75.453 bonds (distance) P-C4' energy: -91.000 flat angles C4'-P-C4' energy: -83.352 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 2.318 (S_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: 53 Temperature: 1.100000 Total energy: -1434.016929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.775136 (E_RNA) where: Base-Base interactions energy: -1050.904 where: short stacking energy: -412.447 Base-Backbone interact. energy: 0.105 local terms energy: -389.975758 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -91.981 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -108.683 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1368.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.372815 (E_RNA) where: Base-Base interactions energy: -986.896 where: short stacking energy: -388.515 Base-Backbone interact. energy: -1.889 local terms energy: -389.587402 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -67.895 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1387.945448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.945448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.666356 (E_RNA) where: Base-Base interactions energy: -1019.413 where: short stacking energy: -398.224 Base-Backbone interact. energy: -3.048 local terms energy: -367.205926 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -82.598 flat angles P-C4'-P energy: -60.877 tors. eta vs tors. theta energy: -105.906 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1237.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.224482 (E_RNA) where: Base-Base interactions energy: -884.939 where: short stacking energy: -361.872 Base-Backbone interact. energy: -1.645 local terms energy: -377.640167 where: bonds (distance) C4'-P energy: -76.186 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -59.732 tors. eta vs tors. theta energy: -96.677 Dist. restrs. and SS energy: 26.464 (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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1188.228502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.228502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.819831 (E_RNA) where: Base-Base interactions energy: -868.983 where: short stacking energy: -343.504 Base-Backbone interact. energy: 1.060 local terms energy: -336.897229 where: bonds (distance) C4'-P energy: -66.251 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -78.188 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -81.982 Dist. restrs. and SS energy: 16.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1252.098899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.098899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.432024 (E_RNA) where: Base-Base interactions energy: -903.768 where: short stacking energy: -369.812 Base-Backbone interact. energy: 1.433 local terms energy: -356.096525 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -94.571 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1642.974998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.862132 (E_RNA) where: Base-Base interactions energy: -1164.597 where: short stacking energy: -476.051 Base-Backbone interact. energy: -2.492 local terms energy: -476.772735 where: bonds (distance) C4'-P energy: -80.334 bonds (distance) P-C4' energy: -88.217 flat angles C4'-P-C4' energy: -104.264 flat angles P-C4'-P energy: -66.710 tors. eta vs tors. theta energy: -137.248 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1577.875613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.875613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.753629 (E_RNA) where: Base-Base interactions energy: -1121.801 where: short stacking energy: -474.705 Base-Backbone interact. energy: -0.656 local terms energy: -456.296110 where: bonds (distance) C4'-P energy: -76.989 bonds (distance) P-C4' energy: -87.356 flat angles C4'-P-C4' energy: -96.343 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -130.639 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: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1522.532782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.532782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.863802 (E_RNA) where: Base-Base interactions energy: -1067.776 where: short stacking energy: -422.039 Base-Backbone interact. energy: -2.475 local terms energy: -453.611949 where: bonds (distance) C4'-P energy: -81.715 bonds (distance) P-C4' energy: -88.693 flat angles C4'-P-C4' energy: -93.322 flat angles P-C4'-P energy: -64.490 tors. eta vs tors. theta energy: -125.392 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: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1445.142065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.142065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.382267 (E_RNA) where: Base-Base interactions energy: -1025.836 where: short stacking energy: -419.450 Base-Backbone interact. energy: -0.534 local terms energy: -422.012375 where: bonds (distance) C4'-P energy: -78.535 bonds (distance) P-C4' energy: -84.200 flat angles C4'-P-C4' energy: -94.314 flat angles P-C4'-P energy: -58.768 tors. eta vs tors. theta energy: -106.196 Dist. restrs. and SS energy: 3.240 (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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1450.311732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.311732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.869164 (E_RNA) where: Base-Base interactions energy: -1060.977 where: short stacking energy: -415.205 Base-Backbone interact. energy: -1.950 local terms energy: -390.941407 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -71.506 flat angles C4'-P-C4' energy: -98.223 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -111.758 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1371.635333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.635333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.914197 (E_RNA) where: Base-Base interactions energy: -992.422 where: short stacking energy: -393.275 Base-Backbone interact. energy: 0.616 local terms energy: -384.108203 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -80.501 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -97.550 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1379.196971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.196971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.005603 (E_RNA) where: Base-Base interactions energy: -983.743 where: short stacking energy: -381.529 Base-Backbone interact. energy: -1.018 local terms energy: -395.244697 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -87.002 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -110.776 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1207.534489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.534489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.862872 (E_RNA) where: Base-Base interactions energy: -896.032 where: short stacking energy: -347.207 Base-Backbone interact. energy: -3.791 local terms energy: -334.039501 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 26.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1254.066657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.066657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.911911 (E_RNA) where: Base-Base interactions energy: -902.850 where: short stacking energy: -361.951 Base-Backbone interact. energy: -2.183 local terms energy: -350.879755 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -86.048 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1153.591018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.591018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.074930 (E_RNA) where: Base-Base interactions energy: -855.738 where: short stacking energy: -338.542 Base-Backbone interact. energy: 0.994 local terms energy: -318.330984 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -60.999 tors. eta vs tors. theta energy: -82.997 Dist. restrs. and SS energy: 19.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1624.252015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.252015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.841221 (E_RNA) where: Base-Base interactions energy: -1156.640 where: short stacking energy: -475.308 Base-Backbone interact. energy: -1.914 local terms energy: -467.287640 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -89.476 flat angles C4'-P-C4' energy: -95.002 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -132.709 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1560.926505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.926505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.545898 (E_RNA) where: Base-Base interactions energy: -1101.082 where: short stacking energy: -458.419 Base-Backbone interact. energy: -2.094 local terms energy: -459.369813 where: bonds (distance) C4'-P energy: -80.580 bonds (distance) P-C4' energy: -87.791 flat angles C4'-P-C4' energy: -94.040 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -129.435 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1555.439557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.897805 (E_RNA) where: Base-Base interactions energy: -1091.644 where: short stacking energy: -468.153 Base-Backbone interact. energy: -0.271 local terms energy: -464.982744 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -80.135 flat angles C4'-P-C4' energy: -102.333 flat angles P-C4'-P energy: -68.130 tors. eta vs tors. theta energy: -128.510 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1481.575783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.575783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.588040 (E_RNA) where: Base-Base interactions energy: -1062.648 where: short stacking energy: -424.693 Base-Backbone interact. energy: -1.883 local terms energy: -418.056722 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -100.329 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -106.140 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1409.753625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.753625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.490273 (E_RNA) where: Base-Base interactions energy: -1019.026 where: short stacking energy: -414.799 Base-Backbone interact. energy: -0.688 local terms energy: -399.776246 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -78.526 flat angles C4'-P-C4' energy: -93.464 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: 9.737 (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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1426.064723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.064723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.722917 (E_RNA) where: Base-Base interactions energy: -1034.151 where: short stacking energy: -409.995 Base-Backbone interact. energy: 0.236 local terms energy: -392.808210 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -58.101 tors. eta vs tors. theta energy: -104.732 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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1330.408690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.408690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.869540 (E_RNA) where: Base-Base interactions energy: -958.872 where: short stacking energy: -395.435 Base-Backbone interact. energy: -0.889 local terms energy: -376.108829 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -75.343 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -114.074 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1312.647988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.647988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.091770 (E_RNA) where: Base-Base interactions energy: -949.638 where: short stacking energy: -367.411 Base-Backbone interact. energy: 1.036 local terms energy: -365.489941 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -88.581 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1191.846516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.846516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.659350 (E_RNA) where: Base-Base interactions energy: -884.033 where: short stacking energy: -342.728 Base-Backbone interact. energy: -3.093 local terms energy: -336.533179 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -89.129 Dist. restrs. and SS energy: 31.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1166.313160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.313160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.000394 (E_RNA) where: Base-Base interactions energy: -852.562 where: short stacking energy: -355.161 Base-Backbone interact. energy: -1.348 local terms energy: -318.090822 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -88.545 Dist. restrs. and SS energy: 5.687 (S_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: 56 Temperature: 0.900000 Total energy: -1618.276302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.276302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.348034 (E_RNA) where: Base-Base interactions energy: -1165.060 where: short stacking energy: -475.550 Base-Backbone interact. energy: 2.881 local terms energy: -457.169639 where: bonds (distance) C4'-P energy: -80.910 bonds (distance) P-C4' energy: -83.612 flat angles C4'-P-C4' energy: -89.049 flat angles P-C4'-P energy: -71.734 tors. eta vs tors. theta energy: -131.864 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1553.059111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.059111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.503468 (E_RNA) where: Base-Base interactions energy: -1102.677 where: short stacking energy: -456.030 Base-Backbone interact. energy: 1.543 local terms energy: -453.368988 where: bonds (distance) C4'-P energy: -89.694 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -64.980 tors. eta vs tors. theta energy: -129.752 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1552.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.429739 (E_RNA) where: Base-Base interactions energy: -1104.412 where: short stacking energy: -442.662 Base-Backbone interact. energy: 1.790 local terms energy: -450.807214 where: bonds (distance) C4'-P energy: -87.654 bonds (distance) P-C4' energy: -83.434 flat angles C4'-P-C4' energy: -93.542 flat angles P-C4'-P energy: -56.008 tors. eta vs tors. theta energy: -130.171 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1465.422662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.422662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.712581 (E_RNA) where: Base-Base interactions energy: -1056.036 where: short stacking energy: -401.554 Base-Backbone interact. energy: 2.516 local terms energy: -413.192461 where: bonds (distance) C4'-P energy: -84.324 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -87.871 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -109.200 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1462.176057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.176057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.118058 (E_RNA) where: Base-Base interactions energy: -1054.215 where: short stacking energy: -428.618 Base-Backbone interact. energy: -1.801 local terms energy: -408.102097 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -77.325 flat angles C4'-P-C4' energy: -86.049 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -113.307 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1416.664410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.664410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.835988 (E_RNA) where: Base-Base interactions energy: -1020.543 where: short stacking energy: -408.783 Base-Backbone interact. energy: -1.888 local terms energy: -401.404581 where: bonds (distance) C4'-P energy: -83.484 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -87.247 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -109.238 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1348.790597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.790597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.853134 (E_RNA) where: Base-Base interactions energy: -969.272 where: short stacking energy: -408.913 Base-Backbone interact. energy: 0.745 local terms energy: -387.326075 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -81.478 flat angles C4'-P-C4' energy: -81.460 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -111.183 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1290.147474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.147474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.049846 (E_RNA) where: Base-Base interactions energy: -941.094 where: short stacking energy: -377.781 Base-Backbone interact. energy: 0.411 local terms energy: -361.367287 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -101.572 Dist. restrs. and SS energy: 11.902 (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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1267.373523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.373523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.608836 (E_RNA) where: Base-Base interactions energy: -906.955 where: short stacking energy: -375.649 Base-Backbone interact. energy: -1.546 local terms energy: -364.108332 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -102.035 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1125.826118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.826118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.723258 (E_RNA) where: Base-Base interactions energy: -826.489 where: short stacking energy: -307.953 Base-Backbone interact. energy: -3.162 local terms energy: -332.072035 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -78.190 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: 35.897 (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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1615.548007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.548007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.795861 (E_RNA) where: Base-Base interactions energy: -1143.958 where: short stacking energy: -486.035 Base-Backbone interact. energy: -0.966 local terms energy: -471.871941 where: bonds (distance) C4'-P energy: -77.941 bonds (distance) P-C4' energy: -89.238 flat angles C4'-P-C4' energy: -105.147 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -131.512 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1566.870137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.870137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.414990 (E_RNA) where: Base-Base interactions energy: -1106.265 where: short stacking energy: -451.192 Base-Backbone interact. energy: 1.390 local terms energy: -462.539244 where: bonds (distance) C4'-P energy: -86.122 bonds (distance) P-C4' energy: -80.295 flat angles C4'-P-C4' energy: -96.740 flat angles P-C4'-P energy: -67.857 tors. eta vs tors. theta energy: -131.524 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1533.260505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.260505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.899440 (E_RNA) where: Base-Base interactions energy: -1094.550 where: short stacking energy: -450.867 Base-Backbone interact. energy: -0.398 local terms energy: -439.950758 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -91.478 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -126.846 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1488.133391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.133391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.927758 (E_RNA) where: Base-Base interactions energy: -1059.630 where: short stacking energy: -432.327 Base-Backbone interact. energy: 3.076 local terms energy: -432.374060 where: bonds (distance) C4'-P energy: -76.166 bonds (distance) P-C4' energy: -85.787 flat angles C4'-P-C4' energy: -89.580 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -121.466 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1457.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.509611 (E_RNA) where: Base-Base interactions energy: -1040.233 where: short stacking energy: -430.244 Base-Backbone interact. energy: -1.561 local terms energy: -418.715641 where: bonds (distance) C4'-P energy: -74.283 bonds (distance) P-C4' energy: -85.742 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -67.219 tors. eta vs tors. theta energy: -114.204 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1410.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.192804 (E_RNA) where: Base-Base interactions energy: -1019.107 where: short stacking energy: -414.343 Base-Backbone interact. energy: 0.037 local terms energy: -393.123194 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -79.673 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -115.567 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1357.617345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.617345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.861871 (E_RNA) where: Base-Base interactions energy: -987.773 where: short stacking energy: -422.808 Base-Backbone interact. energy: 1.379 local terms energy: -382.467514 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -53.791 tors. eta vs tors. theta energy: -113.789 Dist. restrs. and SS energy: 11.245 (S_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: 57 Temperature: 1.250000 Total energy: -1260.666424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.666424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.522038 (E_RNA) where: Base-Base interactions energy: -904.510 where: short stacking energy: -363.957 Base-Backbone interact. energy: -1.225 local terms energy: -366.787164 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -81.527 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -92.939 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1250.428340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.428340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.521270 (E_RNA) where: Base-Base interactions energy: -921.926 where: short stacking energy: -378.067 Base-Backbone interact. energy: 7.504 local terms energy: -344.099525 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -76.838 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -96.938 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1107.637961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.637961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.313441 (E_RNA) where: Base-Base interactions energy: -827.955 where: short stacking energy: -322.085 Base-Backbone interact. energy: -1.484 local terms energy: -313.874053 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 35.675 (S_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: 58 Temperature: 0.900000 Total energy: -1610.889039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.889039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.977572 (E_RNA) where: Base-Base interactions energy: -1152.264 where: short stacking energy: -491.384 Base-Backbone interact. energy: -0.795 local terms energy: -458.918336 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -89.285 flat angles C4'-P-C4' energy: -97.221 flat angles P-C4'-P energy: -65.506 tors. eta vs tors. theta energy: -141.435 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1569.596332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.596332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.148162 (E_RNA) where: Base-Base interactions energy: -1108.954 where: short stacking energy: -455.154 Base-Backbone interact. energy: -0.929 local terms energy: -460.265611 where: bonds (distance) C4'-P energy: -89.684 bonds (distance) P-C4' energy: -87.876 flat angles C4'-P-C4' energy: -99.899 flat angles P-C4'-P energy: -64.079 tors. eta vs tors. theta energy: -118.727 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1550.792154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.792154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.642662 (E_RNA) where: Base-Base interactions energy: -1095.814 where: short stacking energy: -447.888 Base-Backbone interact. energy: -0.120 local terms energy: -456.708950 where: bonds (distance) C4'-P energy: -82.789 bonds (distance) P-C4' energy: -75.133 flat angles C4'-P-C4' energy: -101.196 flat angles P-C4'-P energy: -67.140 tors. eta vs tors. theta energy: -130.450 Dist. restrs. and SS energy: 1.851 (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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1501.833377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.833377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.647610 (E_RNA) where: Base-Base interactions energy: -1091.072 where: short stacking energy: -427.004 Base-Backbone interact. energy: 0.465 local terms energy: -412.039893 where: bonds (distance) C4'-P energy: -73.748 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -101.512 flat angles P-C4'-P energy: -57.621 tors. eta vs tors. theta energy: -110.261 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1434.502660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.502660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.402520 (E_RNA) where: Base-Base interactions energy: -1019.126 where: short stacking energy: -399.146 Base-Backbone interact. energy: -2.511 local terms energy: -413.765613 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -78.592 flat angles C4'-P-C4' energy: -83.737 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -115.135 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1347.185836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.320272 (E_RNA) where: Base-Base interactions energy: -964.229 where: short stacking energy: -384.802 Base-Backbone interact. energy: -1.165 local terms energy: -384.925424 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -113.399 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1345.159634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.159634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.780894 (E_RNA) where: Base-Base interactions energy: -965.278 where: short stacking energy: -399.012 Base-Backbone interact. energy: -3.417 local terms energy: -380.086572 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -78.007 flat angles C4'-P-C4' energy: -89.943 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -96.318 Dist. restrs. and SS energy: 3.621 (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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1291.131484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.131484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.021622 (E_RNA) where: Base-Base interactions energy: -890.939 where: short stacking energy: -372.143 Base-Backbone interact. energy: -1.340 local terms energy: -403.742556 where: bonds (distance) C4'-P energy: -87.424 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1219.767509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.767509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.250068 (E_RNA) where: Base-Base interactions energy: -889.827 where: short stacking energy: -349.031 Base-Backbone interact. energy: -2.042 local terms energy: -336.380908 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -77.198 flat angles P-C4'-P energy: -57.809 tors. eta vs tors. theta energy: -96.676 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1089.702554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.640220 (E_RNA) where: Base-Base interactions energy: -814.485 where: short stacking energy: -312.720 Base-Backbone interact. energy: 1.557 local terms energy: -302.712427 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: 25.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1616.162429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.162429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.365272 (E_RNA) where: Base-Base interactions energy: -1156.304 where: short stacking energy: -463.072 Base-Backbone interact. energy: -2.713 local terms energy: -459.348137 where: bonds (distance) C4'-P energy: -87.069 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -134.804 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1563.925716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.925716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.953694 (E_RNA) where: Base-Base interactions energy: -1111.879 where: short stacking energy: -442.961 Base-Backbone interact. energy: -0.668 local terms energy: -453.406226 where: bonds (distance) C4'-P energy: -85.331 bonds (distance) P-C4' energy: -84.251 flat angles C4'-P-C4' energy: -92.126 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -125.292 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1545.522577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.522577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.389462 (E_RNA) where: Base-Base interactions energy: -1077.172 where: short stacking energy: -443.180 Base-Backbone interact. energy: -0.987 local terms energy: -468.230063 where: bonds (distance) C4'-P energy: -88.206 bonds (distance) P-C4' energy: -92.146 flat angles C4'-P-C4' energy: -96.410 flat angles P-C4'-P energy: -63.134 tors. eta vs tors. theta energy: -128.335 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1505.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.396213 (E_RNA) where: Base-Base interactions energy: -1071.993 where: short stacking energy: -428.983 Base-Backbone interact. energy: -0.236 local terms energy: -436.167000 where: bonds (distance) C4'-P energy: -75.815 bonds (distance) P-C4' energy: -86.823 flat angles C4'-P-C4' energy: -91.319 flat angles P-C4'-P energy: -74.591 tors. eta vs tors. theta energy: -107.618 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1451.411787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.411787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.829320 (E_RNA) where: Base-Base interactions energy: -1031.223 where: short stacking energy: -427.553 Base-Backbone interact. energy: -1.064 local terms energy: -425.542005 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -74.653 flat angles C4'-P-C4' energy: -95.140 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -123.374 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1434.990577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.990577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.764291 (E_RNA) where: Base-Base interactions energy: -1033.947 where: short stacking energy: -394.511 Base-Backbone interact. energy: -1.155 local terms energy: -400.662167 where: bonds (distance) C4'-P energy: -70.044 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -90.973 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -118.726 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1346.188388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.188388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.056717 (E_RNA) where: Base-Base interactions energy: -986.697 where: short stacking energy: -389.669 Base-Backbone interact. energy: -2.772 local terms energy: -361.587970 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -81.458 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -97.046 Dist. restrs. and SS energy: 4.868 (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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1269.326532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.821324 (E_RNA) where: Base-Base interactions energy: -922.412 where: short stacking energy: -372.711 Base-Backbone interact. energy: -1.709 local terms energy: -349.700464 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1285.848799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.848799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.350322 (E_RNA) where: Base-Base interactions energy: -910.848 where: short stacking energy: -360.783 Base-Backbone interact. energy: 2.720 local terms energy: -380.222220 where: bonds (distance) C4'-P energy: -82.602 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -104.772 Dist. restrs. and SS energy: 2.502 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1121.286385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.286385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.273451 (E_RNA) where: Base-Base interactions energy: -838.159 where: short stacking energy: -320.789 Base-Backbone interact. energy: -3.121 local terms energy: -296.993165 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 16.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1628.779507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.779507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.379767 (E_RNA) where: Base-Base interactions energy: -1166.809 where: short stacking energy: -480.154 Base-Backbone interact. energy: -2.276 local terms energy: -460.294952 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -92.728 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -133.916 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1576.882731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.882731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.455489 (E_RNA) where: Base-Base interactions energy: -1113.631 where: short stacking energy: -457.816 Base-Backbone interact. energy: -1.269 local terms energy: -462.555041 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -83.904 flat angles C4'-P-C4' energy: -102.061 flat angles P-C4'-P energy: -64.336 tors. eta vs tors. theta energy: -133.570 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1548.519440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.519440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.528015 (E_RNA) where: Base-Base interactions energy: -1075.183 where: short stacking energy: -438.643 Base-Backbone interact. energy: -2.954 local terms energy: -471.391399 where: bonds (distance) C4'-P energy: -84.362 bonds (distance) P-C4' energy: -80.310 flat angles C4'-P-C4' energy: -101.960 flat angles P-C4'-P energy: -70.823 tors. eta vs tors. theta energy: -133.935 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1502.954394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.954394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.552828 (E_RNA) where: Base-Base interactions energy: -1067.521 where: short stacking energy: -414.550 Base-Backbone interact. energy: -4.291 local terms energy: -432.740386 where: bonds (distance) C4'-P energy: -74.418 bonds (distance) P-C4' energy: -86.159 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -113.075 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1431.676574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.676574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.521219 (E_RNA) where: Base-Base interactions energy: -1006.202 where: short stacking energy: -397.608 Base-Backbone interact. energy: -0.444 local terms energy: -428.875245 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -96.421 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: 3.845 (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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1401.800347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.984211 (E_RNA) where: Base-Base interactions energy: -1021.409 where: short stacking energy: -393.401 Base-Backbone interact. energy: 1.129 local terms energy: -384.704185 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -82.681 flat angles C4'-P-C4' energy: -81.346 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -104.753 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1343.635008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.635008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.797077 (E_RNA) where: Base-Base interactions energy: -982.767 where: short stacking energy: -398.574 Base-Backbone interact. energy: -2.294 local terms energy: -372.736544 where: bonds (distance) C4'-P energy: -77.132 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -85.412 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -106.659 Dist. restrs. and SS energy: 14.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1236.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.315733 (E_RNA) where: Base-Base interactions energy: -880.811 where: short stacking energy: -342.730 Base-Backbone interact. energy: -1.200 local terms energy: -360.304640 where: bonds (distance) C4'-P energy: -73.117 bonds (distance) P-C4' energy: -73.343 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -87.551 Dist. restrs. and SS energy: 5.440 (S_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: 60 Temperature: 1.300000 Total energy: -1273.016205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.016205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.155456 (E_RNA) where: Base-Base interactions energy: -927.651 where: short stacking energy: -367.184 Base-Backbone interact. energy: -1.519 local terms energy: -353.985605 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -81.396 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -92.900 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1111.664734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.664734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.751284 (E_RNA) where: Base-Base interactions energy: -815.938 where: short stacking energy: -319.284 Base-Backbone interact. energy: -0.278 local terms energy: -306.535326 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1625.612053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.612053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.021922 (E_RNA) where: Base-Base interactions energy: -1167.680 where: short stacking energy: -472.489 Base-Backbone interact. energy: -2.276 local terms energy: -457.065991 where: bonds (distance) C4'-P energy: -91.864 bonds (distance) P-C4' energy: -87.506 flat angles C4'-P-C4' energy: -88.315 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -127.440 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1587.811644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.811644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.984421 (E_RNA) where: Base-Base interactions energy: -1123.876 where: short stacking energy: -451.414 Base-Backbone interact. energy: -3.409 local terms energy: -461.700343 where: bonds (distance) C4'-P energy: -82.393 bonds (distance) P-C4' energy: -84.394 flat angles C4'-P-C4' energy: -101.035 flat angles P-C4'-P energy: -63.919 tors. eta vs tors. theta energy: -129.959 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1541.507775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.507775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.743434 (E_RNA) where: Base-Base interactions energy: -1084.906 where: short stacking energy: -441.699 Base-Backbone interact. energy: -0.623 local terms energy: -457.215185 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -90.975 flat angles C4'-P-C4' energy: -97.188 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -113.494 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1510.517021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.517021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.274546 (E_RNA) where: Base-Base interactions energy: -1091.728 where: short stacking energy: -446.901 Base-Backbone interact. energy: 0.558 local terms energy: -420.104472 where: bonds (distance) C4'-P energy: -73.144 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -94.540 flat angles P-C4'-P energy: -63.096 tors. eta vs tors. theta energy: -113.620 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1474.503961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.503961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.513484 (E_RNA) where: Base-Base interactions energy: -1055.739 where: short stacking energy: -437.103 Base-Backbone interact. energy: -2.224 local terms energy: -417.550507 where: bonds (distance) C4'-P energy: -75.525 bonds (distance) P-C4' energy: -76.971 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -127.628 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: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1395.152503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.282281 (E_RNA) where: Base-Base interactions energy: -1024.209 where: short stacking energy: -415.355 Base-Backbone interact. energy: -1.565 local terms energy: -376.508954 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -116.714 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1322.577830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.171869 (E_RNA) where: Base-Base interactions energy: -970.583 where: short stacking energy: -387.671 Base-Backbone interact. energy: 0.521 local terms energy: -364.109897 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -80.129 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -101.548 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1263.242980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.242980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.950110 (E_RNA) where: Base-Base interactions energy: -912.199 where: short stacking energy: -353.686 Base-Backbone interact. energy: -1.670 local terms energy: -352.080975 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -93.314 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1230.472229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.472229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.305349 (E_RNA) where: Base-Base interactions energy: -872.575 where: short stacking energy: -342.147 Base-Backbone interact. energy: -0.158 local terms energy: -363.572159 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -74.534 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -90.187 Dist. restrs. and SS energy: 5.833 (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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1162.354582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.354582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.759675 (E_RNA) where: Base-Base interactions energy: -849.033 where: short stacking energy: -324.785 Base-Backbone interact. energy: -1.278 local terms energy: -320.447804 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -66.435 flat angles C4'-P-C4' energy: -69.681 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -79.652 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1623.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.654255 (E_RNA) where: Base-Base interactions energy: -1170.005 where: short stacking energy: -480.997 Base-Backbone interact. energy: -1.354 local terms energy: -453.295897 where: bonds (distance) C4'-P energy: -89.214 bonds (distance) P-C4' energy: -73.453 flat angles C4'-P-C4' energy: -95.712 flat angles P-C4'-P energy: -64.475 tors. eta vs tors. theta energy: -130.442 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1596.069089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.069089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.421812 (E_RNA) where: Base-Base interactions energy: -1123.164 where: short stacking energy: -463.427 Base-Backbone interact. energy: -3.238 local terms energy: -470.019785 where: bonds (distance) C4'-P energy: -88.204 bonds (distance) P-C4' energy: -82.118 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -139.509 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1537.835208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.599109 (E_RNA) where: Base-Base interactions energy: -1113.007 where: short stacking energy: -449.669 Base-Backbone interact. energy: -1.673 local terms energy: -423.918792 where: bonds (distance) C4'-P energy: -77.543 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -61.575 tors. eta vs tors. theta energy: -114.708 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1493.410083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.410083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.809567 (E_RNA) where: Base-Base interactions energy: -1055.192 where: short stacking energy: -441.324 Base-Backbone interact. energy: -0.423 local terms energy: -439.194446 where: bonds (distance) C4'-P energy: -81.460 bonds (distance) P-C4' energy: -84.427 flat angles C4'-P-C4' energy: -98.840 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -119.325 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1461.360507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.360507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.704865 (E_RNA) where: Base-Base interactions energy: -1035.049 where: short stacking energy: -425.050 Base-Backbone interact. energy: -1.851 local terms energy: -425.804147 where: bonds (distance) C4'-P energy: -89.659 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -92.811 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -118.138 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1406.746086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.746086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.907975 (E_RNA) where: Base-Base interactions energy: -993.393 where: short stacking energy: -406.371 Base-Backbone interact. energy: -1.055 local terms energy: -416.459869 where: bonds (distance) C4'-P energy: -78.916 bonds (distance) P-C4' energy: -87.735 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -119.814 Dist. restrs. and SS energy: 4.162 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1343.227583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.227583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.458733 (E_RNA) where: Base-Base interactions energy: -974.044 where: short stacking energy: -398.299 Base-Backbone interact. energy: 3.199 local terms energy: -383.614308 where: bonds (distance) C4'-P energy: -82.692 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -69.396 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -99.744 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1265.621302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.621302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.254791 (E_RNA) where: Base-Base interactions energy: -901.407 where: short stacking energy: -368.643 Base-Backbone interact. energy: -3.263 local terms energy: -362.584862 where: bonds (distance) C4'-P energy: -72.748 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -92.079 Dist. restrs. and SS energy: 1.633 (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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1233.540030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.540030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.064227 (E_RNA) where: Base-Base interactions energy: -876.529 where: short stacking energy: -346.534 Base-Backbone interact. energy: -2.176 local terms energy: -361.359195 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -92.853 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1139.090909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.090909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.421699 (E_RNA) where: Base-Base interactions energy: -817.632 where: short stacking energy: -318.733 Base-Backbone interact. energy: 0.612 local terms energy: -328.402207 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1618.056653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.056653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.121770 (E_RNA) where: Base-Base interactions energy: -1155.297 where: short stacking energy: -446.681 Base-Backbone interact. energy: -2.573 local terms energy: -462.251116 where: bonds (distance) C4'-P energy: -91.140 bonds (distance) P-C4' energy: -84.935 flat angles C4'-P-C4' energy: -95.941 flat angles P-C4'-P energy: -62.074 tors. eta vs tors. theta energy: -128.161 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1564.435751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.435751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.545593 (E_RNA) where: Base-Base interactions energy: -1097.548 where: short stacking energy: -441.080 Base-Backbone interact. energy: -1.407 local terms energy: -466.590665 where: bonds (distance) C4'-P energy: -79.630 bonds (distance) P-C4' energy: -91.494 flat angles C4'-P-C4' energy: -101.031 flat angles P-C4'-P energy: -65.149 tors. eta vs tors. theta energy: -129.287 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1559.604065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.423748 (E_RNA) where: Base-Base interactions energy: -1129.818 where: short stacking energy: -455.159 Base-Backbone interact. energy: -3.328 local terms energy: -427.277870 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -80.402 flat angles C4'-P-C4' energy: -88.844 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -121.978 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1511.471048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.171329 (E_RNA) where: Base-Base interactions energy: -1105.816 where: short stacking energy: -441.445 Base-Backbone interact. energy: 3.798 local terms energy: -410.153043 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -69.987 flat angles C4'-P-C4' energy: -94.160 flat angles P-C4'-P energy: -63.255 tors. eta vs tors. theta energy: -114.872 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1474.260887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.260887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.555419 (E_RNA) where: Base-Base interactions energy: -1042.418 where: short stacking energy: -428.358 Base-Backbone interact. energy: -1.753 local terms energy: -431.384769 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -87.928 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -124.134 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1423.235050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.235050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.015703 (E_RNA) where: Base-Base interactions energy: -1020.185 where: short stacking energy: -403.995 Base-Backbone interact. energy: -2.299 local terms energy: -407.531893 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -84.722 flat angles C4'-P-C4' energy: -97.481 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -108.235 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1313.177896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.177896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.302140 (E_RNA) where: Base-Base interactions energy: -943.044 where: short stacking energy: -361.780 Base-Backbone interact. energy: -1.592 local terms energy: -375.666498 where: bonds (distance) C4'-P energy: -73.405 bonds (distance) P-C4' energy: -64.094 flat angles C4'-P-C4' energy: -82.243 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -99.788 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1247.868187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.868187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.071334 (E_RNA) where: Base-Base interactions energy: -893.108 where: short stacking energy: -357.678 Base-Backbone interact. energy: -1.151 local terms energy: -361.812789 where: bonds (distance) C4'-P energy: -67.825 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -96.428 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1235.589378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.589378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.673794 (E_RNA) where: Base-Base interactions energy: -899.755 where: short stacking energy: -348.618 Base-Backbone interact. energy: -1.895 local terms energy: -341.023917 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -78.284 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: 7.084 (S_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: 63 Temperature: 1.350000 Total energy: -1141.578927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.578927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.796461 (E_RNA) where: Base-Base interactions energy: -814.081 where: short stacking energy: -313.674 Base-Backbone interact. energy: -2.661 local terms energy: -331.054838 where: bonds (distance) C4'-P energy: -63.281 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1614.041131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.041131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.727713 (E_RNA) where: Base-Base interactions energy: -1166.714 where: short stacking energy: -467.648 Base-Backbone interact. energy: -2.688 local terms energy: -445.325261 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -73.508 flat angles C4'-P-C4' energy: -99.403 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -132.120 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1576.165039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.165039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.119001 (E_RNA) where: Base-Base interactions energy: -1119.800 where: short stacking energy: -477.107 Base-Backbone interact. energy: -1.460 local terms energy: -460.859223 where: bonds (distance) C4'-P energy: -81.856 bonds (distance) P-C4' energy: -89.697 flat angles C4'-P-C4' energy: -99.650 flat angles P-C4'-P energy: -55.429 tors. eta vs tors. theta energy: -134.228 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1513.894871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.894871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.409752 (E_RNA) where: Base-Base interactions energy: -1086.386 where: short stacking energy: -454.433 Base-Backbone interact. energy: -0.626 local terms energy: -431.397845 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -81.581 flat angles C4'-P-C4' energy: -91.046 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: -120.896 Dist. restrs. and SS energy: 4.515 (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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1501.014250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.014250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.036107 (E_RNA) where: Base-Base interactions energy: -1087.890 where: short stacking energy: -430.134 Base-Backbone interact. energy: -3.423 local terms energy: -410.723166 where: bonds (distance) C4'-P energy: -73.802 bonds (distance) P-C4' energy: -80.061 flat angles C4'-P-C4' energy: -96.586 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -113.480 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1477.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.504293 (E_RNA) where: Base-Base interactions energy: -1038.605 where: short stacking energy: -440.597 Base-Backbone interact. energy: -1.202 local terms energy: -439.697092 where: bonds (distance) C4'-P energy: -86.539 bonds (distance) P-C4' energy: -69.731 flat angles C4'-P-C4' energy: -89.176 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -124.494 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1442.081261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.081261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.628780 (E_RNA) where: Base-Base interactions energy: -1032.777 where: short stacking energy: -412.546 Base-Backbone interact. energy: -0.941 local terms energy: -408.911047 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -57.285 tors. eta vs tors. theta energy: -107.553 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1300.821150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.821150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.882445 (E_RNA) where: Base-Base interactions energy: -945.887 where: short stacking energy: -382.971 Base-Backbone interact. energy: -1.483 local terms energy: -359.512814 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -56.642 tors. eta vs tors. theta energy: -98.887 Dist. restrs. and SS energy: 6.061 (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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1278.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.989610 (E_RNA) where: Base-Base interactions energy: -924.465 where: short stacking energy: -391.628 Base-Backbone interact. energy: -0.683 local terms energy: -361.840876 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -97.278 Dist. restrs. and SS energy: 8.361 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1266.324896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.324896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.903162 (E_RNA) where: Base-Base interactions energy: -928.804 where: short stacking energy: -391.216 Base-Backbone interact. energy: -1.052 local terms energy: -339.047606 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -112.311 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1182.064510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.064510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.777659 (E_RNA) where: Base-Base interactions energy: -856.257 where: short stacking energy: -327.213 Base-Backbone interact. energy: 2.971 local terms energy: -340.491698 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -72.668 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1621.654139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.654139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.118820 (E_RNA) where: Base-Base interactions energy: -1143.845 where: short stacking energy: -481.054 Base-Backbone interact. energy: -1.951 local terms energy: -477.322459 where: bonds (distance) C4'-P energy: -95.162 bonds (distance) P-C4' energy: -83.077 flat angles C4'-P-C4' energy: -101.561 flat angles P-C4'-P energy: -63.156 tors. eta vs tors. theta energy: -134.367 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1568.502233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.502233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.753540 (E_RNA) where: Base-Base interactions energy: -1118.019 where: short stacking energy: -467.730 Base-Backbone interact. energy: -2.992 local terms energy: -451.742235 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -84.648 flat angles C4'-P-C4' energy: -94.533 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -133.184 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1548.764557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.764557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.922303 (E_RNA) where: Base-Base interactions energy: -1110.356 where: short stacking energy: -466.922 Base-Backbone interact. energy: 4.179 local terms energy: -443.744971 where: bonds (distance) C4'-P energy: -74.649 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -92.045 flat angles P-C4'-P energy: -62.825 tors. eta vs tors. theta energy: -135.704 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1506.920274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.920274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.063606 (E_RNA) where: Base-Base interactions energy: -1086.741 where: short stacking energy: -427.886 Base-Backbone interact. energy: -2.148 local terms energy: -419.174943 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -92.906 flat angles P-C4'-P energy: -57.382 tors. eta vs tors. theta energy: -114.222 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1457.473151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.473151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.934378 (E_RNA) where: Base-Base interactions energy: -1033.861 where: short stacking energy: -430.297 Base-Backbone interact. energy: -3.611 local terms energy: -421.462719 where: bonds (distance) C4'-P energy: -77.835 bonds (distance) P-C4' energy: -84.023 flat angles C4'-P-C4' energy: -80.634 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -119.053 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1418.863928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.863928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.956151 (E_RNA) where: Base-Base interactions energy: -1019.975 where: short stacking energy: -395.358 Base-Backbone interact. energy: -1.370 local terms energy: -398.611299 where: bonds (distance) C4'-P energy: -70.237 bonds (distance) P-C4' energy: -76.677 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -66.737 tors. eta vs tors. theta energy: -106.467 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1287.143785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.143785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.935593 (E_RNA) where: Base-Base interactions energy: -947.815 where: short stacking energy: -357.346 Base-Backbone interact. energy: -2.297 local terms energy: -344.823327 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -54.056 tors. eta vs tors. theta energy: -86.300 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1314.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.505585 (E_RNA) where: Base-Base interactions energy: -941.009 where: short stacking energy: -385.985 Base-Backbone interact. energy: -0.483 local terms energy: -378.013548 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -89.473 flat angles P-C4'-P energy: -61.521 tors. eta vs tors. theta energy: -101.826 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1235.330714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.330714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.066390 (E_RNA) where: Base-Base interactions energy: -899.560 where: short stacking energy: -362.335 Base-Backbone interact. energy: -3.318 local terms energy: -342.188612 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 9.736 (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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1177.594652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.594652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.736945 (E_RNA) where: Base-Base interactions energy: -847.324 where: short stacking energy: -338.605 Base-Backbone interact. energy: -0.352 local terms energy: -339.060976 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -85.817 Dist. restrs. and SS energy: 9.142 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1640.861191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.861191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.123793 (E_RNA) where: Base-Base interactions energy: -1170.950 where: short stacking energy: -480.303 Base-Backbone interact. energy: -1.961 local terms energy: -469.211867 where: bonds (distance) C4'-P energy: -89.652 bonds (distance) P-C4' energy: -81.567 flat angles C4'-P-C4' energy: -94.385 flat angles P-C4'-P energy: -72.237 tors. eta vs tors. theta energy: -131.371 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1588.683448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.683448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.130791 (E_RNA) where: Base-Base interactions energy: -1134.885 where: short stacking energy: -458.861 Base-Backbone interact. energy: -0.760 local terms energy: -453.485183 where: bonds (distance) C4'-P energy: -82.377 bonds (distance) P-C4' energy: -85.726 flat angles C4'-P-C4' energy: -95.325 flat angles P-C4'-P energy: -65.357 tors. eta vs tors. theta energy: -124.699 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1540.513111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.513111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.776719 (E_RNA) where: Base-Base interactions energy: -1101.023 where: short stacking energy: -457.125 Base-Backbone interact. energy: -1.696 local terms energy: -439.056853 where: bonds (distance) C4'-P energy: -89.262 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -92.888 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -123.274 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1511.896852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.896852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.620886 (E_RNA) where: Base-Base interactions energy: -1088.410 where: short stacking energy: -433.411 Base-Backbone interact. energy: 1.910 local terms energy: -426.121071 where: bonds (distance) C4'-P energy: -81.194 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -93.315 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -114.163 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1472.283355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.283355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.248276 (E_RNA) where: Base-Base interactions energy: -1040.439 where: short stacking energy: -427.652 Base-Backbone interact. energy: -0.638 local terms energy: -432.171248 where: bonds (distance) C4'-P energy: -74.104 bonds (distance) P-C4' energy: -82.677 flat angles C4'-P-C4' energy: -89.961 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -126.453 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1369.609039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.609039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.992910 (E_RNA) where: Base-Base interactions energy: -989.527 where: short stacking energy: -388.763 Base-Backbone interact. energy: 0.505 local terms energy: -385.970602 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -89.398 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -104.037 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1287.122473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.122473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.760624 (E_RNA) where: Base-Base interactions energy: -935.755 where: short stacking energy: -372.666 Base-Backbone interact. energy: -0.304 local terms energy: -359.702185 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: 8.638 (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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1285.696825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.696825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.598139 (E_RNA) where: Base-Base interactions energy: -920.505 where: short stacking energy: -377.269 Base-Backbone interact. energy: -1.319 local terms energy: -365.774095 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -81.424 flat angles P-C4'-P energy: -50.642 tors. eta vs tors. theta energy: -100.288 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1201.520025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.520025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.644974 (E_RNA) where: Base-Base interactions energy: -866.145 where: short stacking energy: -342.975 Base-Backbone interact. energy: 1.838 local terms energy: -343.337797 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -75.863 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -91.950 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1177.370775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.269494 (E_RNA) where: Base-Base interactions energy: -843.307 where: short stacking energy: -343.593 Base-Backbone interact. energy: 0.987 local terms energy: -340.949594 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -76.039 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1640.662209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.662209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.633186 (E_RNA) where: Base-Base interactions energy: -1159.560 where: short stacking energy: -472.711 Base-Backbone interact. energy: -2.090 local terms energy: -479.983238 where: bonds (distance) C4'-P energy: -85.454 bonds (distance) P-C4' energy: -91.781 flat angles C4'-P-C4' energy: -97.221 flat angles P-C4'-P energy: -68.863 tors. eta vs tors. theta energy: -136.663 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1590.690141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.690141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.337292 (E_RNA) where: Base-Base interactions energy: -1114.857 where: short stacking energy: -458.589 Base-Backbone interact. energy: -0.983 local terms energy: -476.497778 where: bonds (distance) C4'-P energy: -81.843 bonds (distance) P-C4' energy: -86.562 flat angles C4'-P-C4' energy: -107.489 flat angles P-C4'-P energy: -68.775 tors. eta vs tors. theta energy: -131.829 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1540.170929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.170929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.536292 (E_RNA) where: Base-Base interactions energy: -1101.742 where: short stacking energy: -451.950 Base-Backbone interact. energy: -0.700 local terms energy: -439.094018 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -87.899 flat angles C4'-P-C4' energy: -94.411 flat angles P-C4'-P energy: -54.072 tors. eta vs tors. theta energy: -123.604 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1504.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.245331 (E_RNA) where: Base-Base interactions energy: -1095.066 where: short stacking energy: -441.204 Base-Backbone interact. energy: 0.823 local terms energy: -411.002647 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -73.783 flat angles C4'-P-C4' energy: -94.551 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -116.971 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1470.255927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.255927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.484284 (E_RNA) where: Base-Base interactions energy: -1055.336 where: short stacking energy: -438.516 Base-Backbone interact. energy: 0.223 local terms energy: -417.371981 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -74.261 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -126.205 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1394.361181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.449986 (E_RNA) where: Base-Base interactions energy: -985.924 where: short stacking energy: -396.789 Base-Backbone interact. energy: -1.723 local terms energy: -412.802638 where: bonds (distance) C4'-P energy: -82.500 bonds (distance) P-C4' energy: -76.992 flat angles C4'-P-C4' energy: -84.807 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -107.904 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1319.447603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.447603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.540534 (E_RNA) where: Base-Base interactions energy: -935.483 where: short stacking energy: -374.050 Base-Backbone interact. energy: 3.064 local terms energy: -392.121464 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -72.331 flat angles C4'-P-C4' energy: -89.408 flat angles P-C4'-P energy: -65.885 tors. eta vs tors. theta energy: -109.397 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1317.583899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.583899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.907352 (E_RNA) where: Base-Base interactions energy: -956.704 where: short stacking energy: -376.991 Base-Backbone interact. energy: -1.209 local terms energy: -361.994622 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 2.323 (S_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: 67 Temperature: 1.300000 Total energy: -1221.234585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.234585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.778777 (E_RNA) where: Base-Base interactions energy: -863.133 where: short stacking energy: -332.672 Base-Backbone interact. energy: -1.698 local terms energy: -366.947499 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -76.929 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -83.346 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1184.287433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.287433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.292869 (E_RNA) where: Base-Base interactions energy: -854.054 where: short stacking energy: -336.727 Base-Backbone interact. energy: -1.078 local terms energy: -332.161040 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -86.266 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1649.491899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.491899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.654211 (E_RNA) where: Base-Base interactions energy: -1180.525 where: short stacking energy: -472.501 Base-Backbone interact. energy: 3.434 local terms energy: -473.562885 where: bonds (distance) C4'-P energy: -88.332 bonds (distance) P-C4' energy: -85.349 flat angles C4'-P-C4' energy: -95.910 flat angles P-C4'-P energy: -73.694 tors. eta vs tors. theta energy: -130.277 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: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1606.518223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.518223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.751794 (E_RNA) where: Base-Base interactions energy: -1140.959 where: short stacking energy: -476.011 Base-Backbone interact. energy: -0.581 local terms energy: -466.212238 where: bonds (distance) C4'-P energy: -87.812 bonds (distance) P-C4' energy: -84.831 flat angles C4'-P-C4' energy: -93.425 flat angles P-C4'-P energy: -59.044 tors. eta vs tors. theta energy: -141.101 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: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1540.343692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.343692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.347885 (E_RNA) where: Base-Base interactions energy: -1101.674 where: short stacking energy: -459.041 Base-Backbone interact. energy: 0.093 local terms energy: -439.766025 where: bonds (distance) C4'-P energy: -79.491 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -95.009 flat angles P-C4'-P energy: -65.135 tors. eta vs tors. theta energy: -126.710 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1492.064672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.064672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.464572 (E_RNA) where: Base-Base interactions energy: -1076.766 where: short stacking energy: -446.461 Base-Backbone interact. energy: 2.095 local terms energy: -418.794338 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -88.363 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -119.244 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1506.617307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.617307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.050680 (E_RNA) where: Base-Base interactions energy: -1096.525 where: short stacking energy: -438.495 Base-Backbone interact. energy: -0.482 local terms energy: -411.043752 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -94.491 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -124.982 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1416.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.362258 (E_RNA) where: Base-Base interactions energy: -1033.193 where: short stacking energy: -415.551 Base-Backbone interact. energy: -0.917 local terms energy: -383.252250 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -109.583 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: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1349.940773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.940773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.665881 (E_RNA) where: Base-Base interactions energy: -949.094 where: short stacking energy: -396.941 Base-Backbone interact. energy: -1.041 local terms energy: -406.530994 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -88.833 flat angles P-C4'-P energy: -63.057 tors. eta vs tors. theta energy: -105.322 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1259.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.927393 (E_RNA) where: Base-Base interactions energy: -912.968 where: short stacking energy: -383.566 Base-Backbone interact. energy: -1.150 local terms energy: -354.809839 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -58.334 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: 9.183 (S_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: -1226.934425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.264310 (E_RNA) where: Base-Base interactions energy: -883.444 where: short stacking energy: -356.618 Base-Backbone interact. energy: -1.819 local terms energy: -347.001934 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -83.445 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1172.012874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.012874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.663058 (E_RNA) where: Base-Base interactions energy: -835.465 where: short stacking energy: -314.606 Base-Backbone interact. energy: -1.560 local terms energy: -346.637693 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -67.152 tors. eta vs tors. theta energy: -83.806 Dist. restrs. and SS energy: 11.650 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1622.953312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.953312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.984102 (E_RNA) where: Base-Base interactions energy: -1155.273 where: short stacking energy: -474.621 Base-Backbone interact. energy: 1.372 local terms energy: -470.083325 where: bonds (distance) C4'-P energy: -85.569 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -97.935 flat angles P-C4'-P energy: -69.911 tors. eta vs tors. theta energy: -136.029 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1619.061217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.061217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.065842 (E_RNA) where: Base-Base interactions energy: -1155.060 where: short stacking energy: -474.441 Base-Backbone interact. energy: 1.460 local terms energy: -466.466165 where: bonds (distance) C4'-P energy: -91.335 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -71.201 tors. eta vs tors. theta energy: -139.653 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1534.493589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.493589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.289318 (E_RNA) where: Base-Base interactions energy: -1099.959 where: short stacking energy: -452.667 Base-Backbone interact. energy: -1.845 local terms energy: -433.484803 where: bonds (distance) C4'-P energy: -77.843 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -94.419 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -130.113 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1498.346358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.346358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.306545 (E_RNA) where: Base-Base interactions energy: -1085.489 where: short stacking energy: -435.226 Base-Backbone interact. energy: -2.564 local terms energy: -412.253152 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -96.424 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 1.960 (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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1467.474483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.474483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.938208 (E_RNA) where: Base-Base interactions energy: -1049.853 where: short stacking energy: -403.305 Base-Backbone interact. energy: -1.675 local terms energy: -417.410168 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -84.987 flat angles P-C4'-P energy: -59.938 tors. eta vs tors. theta energy: -120.907 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1375.557232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.557232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.431290 (E_RNA) where: Base-Base interactions energy: -952.756 where: short stacking energy: -382.594 Base-Backbone interact. energy: -1.425 local terms energy: -423.250865 where: bonds (distance) C4'-P energy: -88.010 bonds (distance) P-C4' energy: -82.593 flat angles C4'-P-C4' energy: -94.221 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: -97.019 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1348.048312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.048312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.142563 (E_RNA) where: Base-Base interactions energy: -978.211 where: short stacking energy: -408.096 Base-Backbone interact. energy: 0.243 local terms energy: -377.173837 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -92.077 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -116.243 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1244.702448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.702448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.912660 (E_RNA) where: Base-Base interactions energy: -881.014 where: short stacking energy: -342.246 Base-Backbone interact. energy: -1.314 local terms energy: -367.584707 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -72.891 flat angles C4'-P-C4' energy: -82.491 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -82.002 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1202.868341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.527167 (E_RNA) where: Base-Base interactions energy: -849.885 where: short stacking energy: -335.974 Base-Backbone interact. energy: 0.760 local terms energy: -364.402929 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -81.920 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1219.575889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.575889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.319536 (E_RNA) where: Base-Base interactions energy: -891.759 where: short stacking energy: -353.838 Base-Backbone interact. energy: -0.538 local terms energy: -336.022425 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -73.637 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: 8.744 (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: 70 Temperature: 0.900000 Total energy: -1623.751493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.751493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.468257 (E_RNA) where: Base-Base interactions energy: -1168.828 where: short stacking energy: -473.787 Base-Backbone interact. energy: -0.378 local terms energy: -455.261663 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -81.964 flat angles C4'-P-C4' energy: -102.559 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -131.764 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1581.332275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.332275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.104589 (E_RNA) where: Base-Base interactions energy: -1109.441 where: short stacking energy: -469.092 Base-Backbone interact. energy: -1.111 local terms energy: -471.552616 where: bonds (distance) C4'-P energy: -82.466 bonds (distance) P-C4' energy: -92.465 flat angles C4'-P-C4' energy: -97.082 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -135.701 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1535.926284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.926284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.490338 (E_RNA) where: Base-Base interactions energy: -1113.398 where: short stacking energy: -448.113 Base-Backbone interact. energy: -1.003 local terms energy: -422.089726 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -95.860 flat angles P-C4'-P energy: -66.740 tors. eta vs tors. theta energy: -112.948 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1535.504006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.957727 (E_RNA) where: Base-Base interactions energy: -1087.920 where: short stacking energy: -441.285 Base-Backbone interact. energy: 0.241 local terms energy: -449.278473 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -82.738 flat angles C4'-P-C4' energy: -94.656 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -123.972 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1472.223849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.223849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.514205 (E_RNA) where: Base-Base interactions energy: -1083.729 where: short stacking energy: -431.318 Base-Backbone interact. energy: 1.348 local terms energy: -391.133185 where: bonds (distance) C4'-P energy: -77.952 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -114.015 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: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1422.708229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.708229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.774293 (E_RNA) where: Base-Base interactions energy: -1011.828 where: short stacking energy: -415.503 Base-Backbone interact. energy: -4.174 local terms energy: -412.771906 where: bonds (distance) C4'-P energy: -77.910 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -83.392 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1374.997711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.997711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.365164 (E_RNA) where: Base-Base interactions energy: -985.516 where: short stacking energy: -397.974 Base-Backbone interact. energy: -3.117 local terms energy: -390.732161 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -88.101 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -102.440 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1275.730215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.730215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.686291 (E_RNA) where: Base-Base interactions energy: -912.974 where: short stacking energy: -346.217 Base-Backbone interact. energy: 2.123 local terms energy: -371.834979 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -84.238 flat angles P-C4'-P energy: -53.395 tors. eta vs tors. theta energy: -96.171 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1257.397818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.397818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.089369 (E_RNA) where: Base-Base interactions energy: -906.169 where: short stacking energy: -366.585 Base-Backbone interact. energy: 2.134 local terms energy: -358.053709 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -77.145 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1150.608549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.608549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.158709 (E_RNA) where: Base-Base interactions energy: -821.802 where: short stacking energy: -317.023 Base-Backbone interact. energy: 2.657 local terms energy: -339.013886 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1624.825846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.825846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.626300 (E_RNA) where: Base-Base interactions energy: -1158.580 where: short stacking energy: -457.979 Base-Backbone interact. energy: -2.654 local terms energy: -464.391804 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -94.248 flat angles C4'-P-C4' energy: -96.329 flat angles P-C4'-P energy: -69.493 tors. eta vs tors. theta energy: -132.759 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1585.196866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.196866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.446692 (E_RNA) where: Base-Base interactions energy: -1130.629 where: short stacking energy: -467.446 Base-Backbone interact. energy: -2.167 local terms energy: -453.650064 where: bonds (distance) C4'-P energy: -74.452 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -65.770 tors. eta vs tors. theta energy: -137.759 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1519.864171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.864171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.608635 (E_RNA) where: Base-Base interactions energy: -1079.767 where: short stacking energy: -444.612 Base-Backbone interact. energy: -2.096 local terms energy: -438.746294 where: bonds (distance) C4'-P energy: -90.636 bonds (distance) P-C4' energy: -75.797 flat angles C4'-P-C4' energy: -91.916 flat angles P-C4'-P energy: -65.956 tors. eta vs tors. theta energy: -114.441 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1537.895392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.895392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.895296 (E_RNA) where: Base-Base interactions energy: -1078.298 where: short stacking energy: -433.104 Base-Backbone interact. energy: 0.568 local terms energy: -461.165370 where: bonds (distance) C4'-P energy: -80.338 bonds (distance) P-C4' energy: -97.019 flat angles C4'-P-C4' energy: -101.462 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -127.370 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1519.403983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.403983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.576307 (E_RNA) where: Base-Base interactions energy: -1081.176 where: short stacking energy: -453.917 Base-Backbone interact. energy: -0.996 local terms energy: -438.404238 where: bonds (distance) C4'-P energy: -78.932 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -95.471 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -131.313 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1391.886372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.886372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.546345 (E_RNA) where: Base-Base interactions energy: -991.260 where: short stacking energy: -405.646 Base-Backbone interact. energy: -3.763 local terms energy: -402.523326 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -78.260 flat angles C4'-P-C4' energy: -90.750 flat angles P-C4'-P energy: -56.040 tors. eta vs tors. theta energy: -111.422 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1394.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.061090 (E_RNA) where: Base-Base interactions energy: -994.386 where: short stacking energy: -396.171 Base-Backbone interact. energy: -1.890 local terms energy: -400.785411 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -92.645 flat angles P-C4'-P energy: -54.128 tors. eta vs tors. theta energy: -111.047 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1263.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.413257 (E_RNA) where: Base-Base interactions energy: -910.978 where: short stacking energy: -350.217 Base-Backbone interact. energy: -2.756 local terms energy: -357.678834 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -72.065 flat angles C4'-P-C4' energy: -90.281 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -92.319 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1234.466514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.466514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.459108 (E_RNA) where: Base-Base interactions energy: -908.772 where: short stacking energy: -361.717 Base-Backbone interact. energy: -1.272 local terms energy: -339.414993 where: bonds (distance) C4'-P energy: -64.738 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -99.412 Dist. restrs. and SS energy: 14.993 (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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1185.355803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.355803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.531246 (E_RNA) where: Base-Base interactions energy: -887.764 where: short stacking energy: -354.651 Base-Backbone interact. energy: 3.711 local terms energy: -308.478394 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -90.846 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1626.233317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.233317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.232585 (E_RNA) where: Base-Base interactions energy: -1149.016 where: short stacking energy: -471.663 Base-Backbone interact. energy: -1.221 local terms energy: -476.995231 where: bonds (distance) C4'-P energy: -92.529 bonds (distance) P-C4' energy: -84.985 flat angles C4'-P-C4' energy: -93.763 flat angles P-C4'-P energy: -75.234 tors. eta vs tors. theta energy: -130.484 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1578.728536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.728536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.269277 (E_RNA) where: Base-Base interactions energy: -1108.161 where: short stacking energy: -449.838 Base-Backbone interact. energy: -1.790 local terms energy: -470.317927 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -76.673 flat angles C4'-P-C4' energy: -100.847 flat angles P-C4'-P energy: -73.297 tors. eta vs tors. theta energy: -131.779 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1539.225549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.225549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.132912 (E_RNA) where: Base-Base interactions energy: -1086.436 where: short stacking energy: -444.606 Base-Backbone interact. energy: -4.584 local terms energy: -449.111942 where: bonds (distance) C4'-P energy: -91.428 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -92.764 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -122.757 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1512.618694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.618694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.967978 (E_RNA) where: Base-Base interactions energy: -1092.491 where: short stacking energy: -433.250 Base-Backbone interact. energy: -3.236 local terms energy: -418.241423 where: bonds (distance) C4'-P energy: -73.559 bonds (distance) P-C4' energy: -74.303 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -59.177 tors. eta vs tors. theta energy: -118.408 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1467.744587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.744587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.650924 (E_RNA) where: Base-Base interactions energy: -1040.119 where: short stacking energy: -437.108 Base-Backbone interact. energy: 7.419 local terms energy: -435.951588 where: bonds (distance) C4'-P energy: -82.221 bonds (distance) P-C4' energy: -76.170 flat angles C4'-P-C4' energy: -92.367 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -124.577 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1371.642555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.642555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.272473 (E_RNA) where: Base-Base interactions energy: -998.553 where: short stacking energy: -394.736 Base-Backbone interact. energy: -1.574 local terms energy: -374.145330 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -86.264 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: 2.630 (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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1373.094485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.094485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.854723 (E_RNA) where: Base-Base interactions energy: -973.446 where: short stacking energy: -390.091 Base-Backbone interact. energy: -0.944 local terms energy: -403.463908 where: bonds (distance) C4'-P energy: -87.032 bonds (distance) P-C4' energy: -80.677 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -98.776 Dist. restrs. and SS energy: 4.760 (S_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: 72 Temperature: 1.250000 Total energy: -1254.784117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.784117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.142665 (E_RNA) where: Base-Base interactions energy: -899.819 where: short stacking energy: -358.794 Base-Backbone interact. energy: 6.690 local terms energy: -366.013920 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -87.335 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -91.837 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1258.268174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.569085 (E_RNA) where: Base-Base interactions energy: -897.711 where: short stacking energy: -367.149 Base-Backbone interact. energy: 1.913 local terms energy: -368.771019 where: bonds (distance) C4'-P energy: -68.780 bonds (distance) P-C4' energy: -72.357 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -61.474 tors. eta vs tors. theta energy: -99.956 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1160.350033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.350033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.759222 (E_RNA) where: Base-Base interactions energy: -846.996 where: short stacking energy: -336.502 Base-Backbone interact. energy: 7.092 local terms energy: -324.855670 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1642.607108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.607108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.347802 (E_RNA) where: Base-Base interactions energy: -1184.156 where: short stacking energy: -474.978 Base-Backbone interact. energy: -2.321 local terms energy: -456.870370 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -80.396 flat angles C4'-P-C4' energy: -96.889 flat angles P-C4'-P energy: -67.319 tors. eta vs tors. theta energy: -136.893 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1575.387245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.387245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.144581 (E_RNA) where: Base-Base interactions energy: -1131.269 where: short stacking energy: -480.210 Base-Backbone interact. energy: -2.657 local terms energy: -443.218697 where: bonds (distance) C4'-P energy: -72.121 bonds (distance) P-C4' energy: -80.700 flat angles C4'-P-C4' energy: -98.580 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -131.632 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1543.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.678734 (E_RNA) where: Base-Base interactions energy: -1093.791 where: short stacking energy: -453.836 Base-Backbone interact. energy: 1.018 local terms energy: -452.905302 where: bonds (distance) C4'-P energy: -77.736 bonds (distance) P-C4' energy: -83.105 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -69.509 tors. eta vs tors. theta energy: -131.686 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1474.382027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.382027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.299805 (E_RNA) where: Base-Base interactions energy: -1035.787 where: short stacking energy: -438.113 Base-Backbone interact. energy: 2.138 local terms energy: -442.651554 where: bonds (distance) C4'-P energy: -79.705 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -120.893 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1470.750982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.750982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.559892 (E_RNA) where: Base-Base interactions energy: -1053.778 where: short stacking energy: -420.654 Base-Backbone interact. energy: -2.741 local terms energy: -416.040885 where: bonds (distance) C4'-P energy: -78.085 bonds (distance) P-C4' energy: -79.011 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -109.042 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1376.283251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.283251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.002953 (E_RNA) where: Base-Base interactions energy: -994.406 where: short stacking energy: -404.509 Base-Backbone interact. energy: 0.133 local terms energy: -391.730031 where: bonds (distance) C4'-P energy: -75.045 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -108.413 Dist. restrs. and SS energy: 9.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1326.109946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.109946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.046934 (E_RNA) where: Base-Base interactions energy: -956.888 where: short stacking energy: -389.224 Base-Backbone interact. energy: -1.811 local terms energy: -370.348079 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -104.549 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1309.328508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.328508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.957680 (E_RNA) where: Base-Base interactions energy: -935.989 where: short stacking energy: -395.870 Base-Backbone interact. energy: -2.374 local terms energy: -377.594308 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -82.717 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -102.505 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1226.690516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.690516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.844944 (E_RNA) where: Base-Base interactions energy: -892.855 where: short stacking energy: -350.017 Base-Backbone interact. energy: -0.504 local terms energy: -340.485950 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -94.270 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1196.785222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.785222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.371067 (E_RNA) where: Base-Base interactions energy: -878.330 where: short stacking energy: -343.389 Base-Backbone interact. energy: 3.894 local terms energy: -326.935195 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -73.506 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -89.738 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1647.444585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.444585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.139684 (E_RNA) where: Base-Base interactions energy: -1163.364 where: short stacking energy: -474.005 Base-Backbone interact. energy: 0.487 local terms energy: -485.262674 where: bonds (distance) C4'-P energy: -88.418 bonds (distance) P-C4' energy: -86.990 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -135.918 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1593.736471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.736471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.563577 (E_RNA) where: Base-Base interactions energy: -1149.468 where: short stacking energy: -471.985 Base-Backbone interact. energy: -1.935 local terms energy: -443.160939 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -77.818 flat angles C4'-P-C4' energy: -102.817 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -132.461 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1563.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.833381 (E_RNA) where: Base-Base interactions energy: -1105.626 where: short stacking energy: -458.679 Base-Backbone interact. energy: -0.302 local terms energy: -458.905640 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -90.256 flat angles C4'-P-C4' energy: -90.966 flat angles P-C4'-P energy: -65.083 tors. eta vs tors. theta energy: -137.690 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1480.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.021331 (E_RNA) where: Base-Base interactions energy: -1049.735 where: short stacking energy: -434.348 Base-Backbone interact. energy: 1.800 local terms energy: -436.087010 where: bonds (distance) C4'-P energy: -79.749 bonds (distance) P-C4' energy: -80.086 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -64.555 tors. eta vs tors. theta energy: -118.961 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1483.530308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.530308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.708418 (E_RNA) where: Base-Base interactions energy: -1052.444 where: short stacking energy: -427.059 Base-Backbone interact. energy: -1.175 local terms energy: -431.089751 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -89.582 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -112.293 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1430.731909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.731909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.193308 (E_RNA) where: Base-Base interactions energy: -1031.043 where: short stacking energy: -422.155 Base-Backbone interact. energy: -1.114 local terms energy: -406.035956 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -70.567 flat angles C4'-P-C4' energy: -88.367 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -106.816 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1315.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.065463 (E_RNA) where: Base-Base interactions energy: -939.513 where: short stacking energy: -369.309 Base-Backbone interact. energy: -0.042 local terms energy: -378.509671 where: bonds (distance) C4'-P energy: -72.672 bonds (distance) P-C4' energy: -74.803 flat angles C4'-P-C4' energy: -81.160 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -92.992 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1298.693898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.693898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.858944 (E_RNA) where: Base-Base interactions energy: -914.410 where: short stacking energy: -373.840 Base-Backbone interact. energy: 0.760 local terms energy: -397.208797 where: bonds (distance) C4'-P energy: -87.455 bonds (distance) P-C4' energy: -73.215 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -104.558 Dist. restrs. and SS energy: 12.165 (S_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: -1255.286710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.286710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.123824 (E_RNA) where: Base-Base interactions energy: -916.300 where: short stacking energy: -349.375 Base-Backbone interact. energy: 1.979 local terms energy: -347.803430 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -69.160 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1227.490492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.490492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.168636 (E_RNA) where: Base-Base interactions energy: -878.983 where: short stacking energy: -352.563 Base-Backbone interact. energy: 2.742 local terms energy: -354.928192 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -66.224 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -97.137 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1642.602390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.602390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.107637 (E_RNA) where: Base-Base interactions energy: -1177.576 where: short stacking energy: -480.634 Base-Backbone interact. energy: -0.891 local terms energy: -464.640789 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -87.696 flat angles C4'-P-C4' energy: -98.451 flat angles P-C4'-P energy: -67.237 tors. eta vs tors. theta energy: -132.675 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1577.266359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.266359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.503120 (E_RNA) where: Base-Base interactions energy: -1130.656 where: short stacking energy: -465.254 Base-Backbone interact. energy: -1.999 local terms energy: -445.848274 where: bonds (distance) C4'-P energy: -76.674 bonds (distance) P-C4' energy: -86.352 flat angles C4'-P-C4' energy: -98.465 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -130.421 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1560.145242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.145242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.235709 (E_RNA) where: Base-Base interactions energy: -1119.959 where: short stacking energy: -459.973 Base-Backbone interact. energy: -3.559 local terms energy: -437.717559 where: bonds (distance) C4'-P energy: -87.234 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -96.911 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -120.164 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1497.485829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.485829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.507054 (E_RNA) where: Base-Base interactions energy: -1069.527 where: short stacking energy: -436.155 Base-Backbone interact. energy: -0.955 local terms energy: -428.025277 where: bonds (distance) C4'-P energy: -81.485 bonds (distance) P-C4' energy: -79.181 flat angles C4'-P-C4' energy: -88.332 flat angles P-C4'-P energy: -59.125 tors. eta vs tors. theta energy: -119.902 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1479.030967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.030967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.473195 (E_RNA) where: Base-Base interactions energy: -1063.929 where: short stacking energy: -425.258 Base-Backbone interact. energy: -2.256 local terms energy: -417.289004 where: bonds (distance) C4'-P energy: -79.632 bonds (distance) P-C4' energy: -81.860 flat angles C4'-P-C4' energy: -88.696 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -109.688 Dist. restrs. and SS energy: 4.442 (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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1388.069063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.069063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.574866 (E_RNA) where: Base-Base interactions energy: -1002.318 where: short stacking energy: -412.507 Base-Backbone interact. energy: 1.503 local terms energy: -389.760196 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -78.049 flat angles C4'-P-C4' energy: -79.635 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -105.446 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1348.813410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.813410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.467124 (E_RNA) where: Base-Base interactions energy: -956.261 where: short stacking energy: -387.518 Base-Backbone interact. energy: 1.918 local terms energy: -398.124447 where: bonds (distance) C4'-P energy: -75.508 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -66.606 tors. eta vs tors. theta energy: -104.447 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1245.040558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.040558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.518429 (E_RNA) where: Base-Base interactions energy: -919.143 where: short stacking energy: -375.231 Base-Backbone interact. energy: -2.479 local terms energy: -329.896781 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -83.455 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1287.069752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.069752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.853945 (E_RNA) where: Base-Base interactions energy: -916.192 where: short stacking energy: -351.146 Base-Backbone interact. energy: -1.143 local terms energy: -378.519342 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -70.139 flat angles C4'-P-C4' energy: -91.292 flat angles P-C4'-P energy: -49.558 tors. eta vs tors. theta energy: -93.964 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1171.686256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.686256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.327769 (E_RNA) where: Base-Base interactions energy: -856.490 where: short stacking energy: -332.731 Base-Backbone interact. energy: 0.600 local terms energy: -328.437215 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -73.365 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -78.533 Dist. restrs. and SS energy: 12.642 (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: 76 Temperature: 0.900000 Total energy: -1641.249327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.249327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.481788 (E_RNA) where: Base-Base interactions energy: -1185.560 where: short stacking energy: -473.811 Base-Backbone interact. energy: -1.085 local terms energy: -455.837486 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -84.095 flat angles C4'-P-C4' energy: -103.340 flat angles P-C4'-P energy: -64.702 tors. eta vs tors. theta energy: -132.610 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1561.197201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.040259 (E_RNA) where: Base-Base interactions energy: -1094.913 where: short stacking energy: -452.050 Base-Backbone interact. energy: -1.662 local terms energy: -466.465559 where: bonds (distance) C4'-P energy: -83.385 bonds (distance) P-C4' energy: -87.511 flat angles C4'-P-C4' energy: -97.369 flat angles P-C4'-P energy: -68.821 tors. eta vs tors. theta energy: -129.381 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1553.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.051951 (E_RNA) where: Base-Base interactions energy: -1108.388 where: short stacking energy: -452.692 Base-Backbone interact. energy: -1.274 local terms energy: -444.389959 where: bonds (distance) C4'-P energy: -90.835 bonds (distance) P-C4' energy: -76.031 flat angles C4'-P-C4' energy: -94.105 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -123.575 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1502.528936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.528936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.067027 (E_RNA) where: Base-Base interactions energy: -1072.499 where: short stacking energy: -443.177 Base-Backbone interact. energy: -0.882 local terms energy: -430.685374 where: bonds (distance) C4'-P energy: -80.449 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -92.777 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -120.446 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1449.723618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.723618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.870763 (E_RNA) where: Base-Base interactions energy: -1024.277 where: short stacking energy: -412.624 Base-Backbone interact. energy: -0.429 local terms energy: -426.164441 where: bonds (distance) C4'-P energy: -73.325 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -97.451 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -117.020 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1416.646361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.646361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.020588 (E_RNA) where: Base-Base interactions energy: -1007.262 where: short stacking energy: -413.591 Base-Backbone interact. energy: 0.652 local terms energy: -414.410523 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -121.330 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1280.327498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.327498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.460759 (E_RNA) where: Base-Base interactions energy: -920.576 where: short stacking energy: -360.629 Base-Backbone interact. energy: 0.332 local terms energy: -366.216720 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -77.802 flat angles C4'-P-C4' energy: -74.344 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -101.121 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1261.903989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.992263 (E_RNA) where: Base-Base interactions energy: -915.367 where: short stacking energy: -366.271 Base-Backbone interact. energy: -0.454 local terms energy: -353.170806 where: bonds (distance) C4'-P energy: -78.328 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: 7.088 (S_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: 76 Temperature: 1.300000 Total energy: -1255.046493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.046493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.387568 (E_RNA) where: Base-Base interactions energy: -917.682 where: short stacking energy: -362.247 Base-Backbone interact. energy: -0.872 local terms energy: -353.834232 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -95.092 Dist. restrs. and SS energy: 17.341 (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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1185.276782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.276782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.467126 (E_RNA) where: Base-Base interactions energy: -866.175 where: short stacking energy: -333.460 Base-Backbone interact. energy: 1.439 local terms energy: -324.731465 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1643.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.413497 (E_RNA) where: Base-Base interactions energy: -1170.417 where: short stacking energy: -473.433 Base-Backbone interact. energy: -0.766 local terms energy: -473.229706 where: bonds (distance) C4'-P energy: -89.462 bonds (distance) P-C4' energy: -88.562 flat angles C4'-P-C4' energy: -97.913 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -131.864 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1591.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.460642 (E_RNA) where: Base-Base interactions energy: -1141.970 where: short stacking energy: -475.525 Base-Backbone interact. energy: -1.035 local terms energy: -449.455626 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -87.975 flat angles C4'-P-C4' energy: -99.228 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -130.852 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1555.142804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.142804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.489334 (E_RNA) where: Base-Base interactions energy: -1097.841 where: short stacking energy: -441.994 Base-Backbone interact. energy: -1.132 local terms energy: -457.515903 where: bonds (distance) C4'-P energy: -83.190 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -97.879 flat angles P-C4'-P energy: -64.583 tors. eta vs tors. theta energy: -134.845 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1467.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.571779 (E_RNA) where: Base-Base interactions energy: -1058.463 where: short stacking energy: -432.109 Base-Backbone interact. energy: 2.881 local terms energy: -412.989518 where: bonds (distance) C4'-P energy: -70.722 bonds (distance) P-C4' energy: -92.492 flat angles C4'-P-C4' energy: -88.166 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -103.672 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1462.602114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.602114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.222541 (E_RNA) where: Base-Base interactions energy: -1052.152 where: short stacking energy: -429.259 Base-Backbone interact. energy: 1.214 local terms energy: -414.284832 where: bonds (distance) C4'-P energy: -77.579 bonds (distance) P-C4' energy: -71.892 flat angles C4'-P-C4' energy: -93.298 flat angles P-C4'-P energy: -54.219 tors. eta vs tors. theta energy: -117.296 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1407.850892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.850892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.734486 (E_RNA) where: Base-Base interactions energy: -1000.141 where: short stacking energy: -411.303 Base-Backbone interact. energy: -0.776 local terms energy: -409.817502 where: bonds (distance) C4'-P energy: -68.317 bonds (distance) P-C4' energy: -86.729 flat angles C4'-P-C4' energy: -83.191 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -114.272 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1345.471657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.471657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.456787 (E_RNA) where: Base-Base interactions energy: -964.418 where: short stacking energy: -387.725 Base-Backbone interact. energy: -0.119 local terms energy: -393.919682 where: bonds (distance) C4'-P energy: -83.122 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -102.587 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1293.935575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.244045 (E_RNA) where: Base-Base interactions energy: -938.239 where: short stacking energy: -371.374 Base-Backbone interact. energy: 3.198 local terms energy: -370.202603 where: bonds (distance) C4'-P energy: -77.973 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -79.058 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -94.526 Dist. restrs. and SS energy: 11.308 (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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1265.861120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.861120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.057030 (E_RNA) where: Base-Base interactions energy: -899.600 where: short stacking energy: -365.132 Base-Backbone interact. energy: -0.961 local terms energy: -373.495878 where: bonds (distance) C4'-P energy: -66.859 bonds (distance) P-C4' energy: -76.022 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -110.325 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1171.938336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.938336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.512212 (E_RNA) where: Base-Base interactions energy: -843.007 where: short stacking energy: -346.793 Base-Backbone interact. energy: -1.589 local terms energy: -338.916153 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -88.086 Dist. restrs. and SS energy: 11.574 (S_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: 78 Temperature: 0.900000 Total energy: -1632.036426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.036426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.768361 (E_RNA) where: Base-Base interactions energy: -1174.348 where: short stacking energy: -475.942 Base-Backbone interact. energy: -1.248 local terms energy: -458.172128 where: bonds (distance) C4'-P energy: -83.786 bonds (distance) P-C4' energy: -83.500 flat angles C4'-P-C4' energy: -99.578 flat angles P-C4'-P energy: -63.168 tors. eta vs tors. theta energy: -128.140 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1590.052486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.052486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.957434 (E_RNA) where: Base-Base interactions energy: -1129.967 where: short stacking energy: -469.127 Base-Backbone interact. energy: -2.449 local terms energy: -458.542147 where: bonds (distance) C4'-P energy: -86.148 bonds (distance) P-C4' energy: -81.635 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -61.370 tors. eta vs tors. theta energy: -133.168 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1538.396356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.396356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.602436 (E_RNA) where: Base-Base interactions energy: -1115.430 where: short stacking energy: -451.796 Base-Backbone interact. energy: -4.366 local terms energy: -420.805917 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -79.453 flat angles C4'-P-C4' energy: -97.606 flat angles P-C4'-P energy: -56.486 tors. eta vs tors. theta energy: -121.036 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1492.611414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.611414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.411257 (E_RNA) where: Base-Base interactions energy: -1075.751 where: short stacking energy: -430.053 Base-Backbone interact. energy: 3.499 local terms energy: -422.159318 where: bonds (distance) C4'-P energy: -71.839 bonds (distance) P-C4' energy: -81.098 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -65.462 tors. eta vs tors. theta energy: -110.211 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1466.223361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.223361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.788105 (E_RNA) where: Base-Base interactions energy: -1048.061 where: short stacking energy: -420.398 Base-Backbone interact. energy: -2.930 local terms energy: -416.796704 where: bonds (distance) C4'-P energy: -75.830 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -63.948 tors. eta vs tors. theta energy: -119.749 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1393.620690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.620690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.166288 (E_RNA) where: Base-Base interactions energy: -997.289 where: short stacking energy: -404.645 Base-Backbone interact. energy: -1.627 local terms energy: -397.250817 where: bonds (distance) C4'-P energy: -70.921 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -77.130 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -122.158 Dist. restrs. and SS energy: 2.546 (S_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: 78 Temperature: 1.200000 Total energy: -1340.443064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.443064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.666619 (E_RNA) where: Base-Base interactions energy: -968.113 where: short stacking energy: -378.124 Base-Backbone interact. energy: -3.452 local terms energy: -372.101141 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -89.762 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -96.859 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1272.984944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.984944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.586980 (E_RNA) where: Base-Base interactions energy: -903.394 where: short stacking energy: -363.654 Base-Backbone interact. energy: -1.931 local terms energy: -373.261811 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -80.211 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1244.052822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.052822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.145072 (E_RNA) where: Base-Base interactions energy: -908.877 where: short stacking energy: -353.583 Base-Backbone interact. energy: -2.049 local terms energy: -338.218507 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -82.466 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1164.819106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.819106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.901411 (E_RNA) where: Base-Base interactions energy: -852.108 where: short stacking energy: -340.393 Base-Backbone interact. energy: -2.203 local terms energy: -318.590497 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1643.008351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.334407 (E_RNA) where: Base-Base interactions energy: -1176.724 where: short stacking energy: -488.685 Base-Backbone interact. energy: -1.839 local terms energy: -465.771221 where: bonds (distance) C4'-P energy: -82.751 bonds (distance) P-C4' energy: -90.359 flat angles C4'-P-C4' energy: -90.550 flat angles P-C4'-P energy: -74.309 tors. eta vs tors. theta energy: -127.802 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1567.347934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.347934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.917476 (E_RNA) where: Base-Base interactions energy: -1118.015 where: short stacking energy: -438.716 Base-Backbone interact. energy: -1.735 local terms energy: -449.167853 where: bonds (distance) C4'-P energy: -88.682 bonds (distance) P-C4' energy: -87.517 flat angles C4'-P-C4' energy: -92.238 flat angles P-C4'-P energy: -59.161 tors. eta vs tors. theta energy: -121.570 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1557.982605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.607795 (E_RNA) where: Base-Base interactions energy: -1100.157 where: short stacking energy: -456.396 Base-Backbone interact. energy: -0.675 local terms energy: -457.775860 where: bonds (distance) C4'-P energy: -89.484 bonds (distance) P-C4' energy: -74.731 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -64.687 tors. eta vs tors. theta energy: -130.797 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1511.380340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.380340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.163403 (E_RNA) where: Base-Base interactions energy: -1086.813 where: short stacking energy: -418.532 Base-Backbone interact. energy: -1.518 local terms energy: -423.831978 where: bonds (distance) C4'-P energy: -80.332 bonds (distance) P-C4' energy: -87.807 flat angles C4'-P-C4' energy: -91.434 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -115.251 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1448.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.887666 (E_RNA) where: Base-Base interactions energy: -1023.423 where: short stacking energy: -420.905 Base-Backbone interact. energy: -0.275 local terms energy: -425.189217 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -84.993 flat angles C4'-P-C4' energy: -92.480 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1387.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.018200 (E_RNA) where: Base-Base interactions energy: -981.615 where: short stacking energy: -412.828 Base-Backbone interact. energy: 1.013 local terms energy: -408.415873 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -82.252 flat angles C4'-P-C4' energy: -96.142 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -110.772 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1309.491835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.491835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.700117 (E_RNA) where: Base-Base interactions energy: -930.368 where: short stacking energy: -389.770 Base-Backbone interact. energy: -2.728 local terms energy: -388.603322 where: bonds (distance) C4'-P energy: -84.588 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -90.218 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: 12.208 (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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1269.893151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.893151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.064038 (E_RNA) where: Base-Base interactions energy: -919.176 where: short stacking energy: -369.380 Base-Backbone interact. energy: 4.802 local terms energy: -360.690301 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -72.239 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -97.563 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1277.240696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.240696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.248330 (E_RNA) where: Base-Base interactions energy: -915.453 where: short stacking energy: -361.513 Base-Backbone interact. energy: -0.033 local terms energy: -364.762592 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -93.978 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1178.749051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.749051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.729402 (E_RNA) where: Base-Base interactions energy: -819.981 where: short stacking energy: -321.992 Base-Backbone interact. energy: -0.668 local terms energy: -362.080304 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -76.683 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: 3.980 (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: 80 Temperature: 0.900000 Total energy: -1621.569809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.569809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.424512 (E_RNA) where: Base-Base interactions energy: -1143.875 where: short stacking energy: -466.463 Base-Backbone interact. energy: -1.888 local terms energy: -476.661376 where: bonds (distance) C4'-P energy: -79.136 bonds (distance) P-C4' energy: -99.978 flat angles C4'-P-C4' energy: -99.501 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -128.052 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1578.972552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.972552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.073694 (E_RNA) where: Base-Base interactions energy: -1112.188 where: short stacking energy: -461.991 Base-Backbone interact. energy: 0.699 local terms energy: -468.585243 where: bonds (distance) C4'-P energy: -78.795 bonds (distance) P-C4' energy: -82.189 flat angles C4'-P-C4' energy: -103.709 flat angles P-C4'-P energy: -68.126 tors. eta vs tors. theta energy: -135.766 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1523.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.354704 (E_RNA) where: Base-Base interactions energy: -1087.305 where: short stacking energy: -448.718 Base-Backbone interact. energy: -0.323 local terms energy: -436.726977 where: bonds (distance) C4'-P energy: -80.458 bonds (distance) P-C4' energy: -85.467 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -120.334 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1511.980319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.980319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.099385 (E_RNA) where: Base-Base interactions energy: -1073.543 where: short stacking energy: -447.726 Base-Backbone interact. energy: 1.464 local terms energy: -441.021236 where: bonds (distance) C4'-P energy: -81.144 bonds (distance) P-C4' energy: -79.065 flat angles C4'-P-C4' energy: -99.652 flat angles P-C4'-P energy: -61.658 tors. eta vs tors. theta energy: -119.503 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1432.859751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.859751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.520886 (E_RNA) where: Base-Base interactions energy: -1015.827 where: short stacking energy: -423.802 Base-Backbone interact. energy: -1.186 local terms energy: -418.508349 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -86.608 flat angles C4'-P-C4' energy: -97.371 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -111.559 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1394.835680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.835680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.424554 (E_RNA) where: Base-Base interactions energy: -1014.126 where: short stacking energy: -391.928 Base-Backbone interact. energy: -2.552 local terms energy: -379.746723 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -105.383 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1310.348915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.348915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.620660 (E_RNA) where: Base-Base interactions energy: -951.799 where: short stacking energy: -395.985 Base-Backbone interact. energy: -2.682 local terms energy: -360.139447 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -79.562 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1310.993938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.993938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.991741 (E_RNA) where: Base-Base interactions energy: -931.146 where: short stacking energy: -370.915 Base-Backbone interact. energy: 1.514 local terms energy: -385.359692 where: bonds (distance) C4'-P energy: -87.117 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 3.998 (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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1260.227282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.227282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.410870 (E_RNA) where: Base-Base interactions energy: -896.053 where: short stacking energy: -350.488 Base-Backbone interact. energy: 1.158 local terms energy: -369.515146 where: bonds (distance) C4'-P energy: -75.302 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: 4.184 (S_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: 80 Temperature: 1.350000 Total energy: -1142.496469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.496469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.674446 (E_RNA) where: Base-Base interactions energy: -808.890 where: short stacking energy: -313.834 Base-Backbone interact. energy: 1.246 local terms energy: -341.030353 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1619.018335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.992962 (E_RNA) where: Base-Base interactions energy: -1154.295 where: short stacking energy: -468.585 Base-Backbone interact. energy: -0.497 local terms energy: -465.201002 where: bonds (distance) C4'-P energy: -80.866 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -100.801 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -134.167 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1607.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.332603 (E_RNA) where: Base-Base interactions energy: -1161.421 where: short stacking energy: -474.695 Base-Backbone interact. energy: -2.109 local terms energy: -444.802404 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -88.197 flat angles C4'-P-C4' energy: -96.505 flat angles P-C4'-P energy: -63.254 tors. eta vs tors. theta energy: -131.605 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1540.847344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.847344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.676104 (E_RNA) where: Base-Base interactions energy: -1100.079 where: short stacking energy: -454.083 Base-Backbone interact. energy: -1.519 local terms energy: -440.078895 where: bonds (distance) C4'-P energy: -79.136 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -94.636 flat angles P-C4'-P energy: -67.387 tors. eta vs tors. theta energy: -124.095 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1492.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.062412 (E_RNA) where: Base-Base interactions energy: -1068.782 where: short stacking energy: -416.535 Base-Backbone interact. energy: -2.443 local terms energy: -423.837479 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -80.435 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -113.919 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1434.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.438572 (E_RNA) where: Base-Base interactions energy: -1038.452 where: short stacking energy: -436.760 Base-Backbone interact. energy: -0.794 local terms energy: -397.193143 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -55.493 tors. eta vs tors. theta energy: -119.458 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1430.522251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.522251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.396416 (E_RNA) where: Base-Base interactions energy: -1006.616 where: short stacking energy: -406.958 Base-Backbone interact. energy: -1.098 local terms energy: -424.682078 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -67.497 tors. eta vs tors. theta energy: -120.493 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1328.374889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.374889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.290339 (E_RNA) where: Base-Base interactions energy: -966.154 where: short stacking energy: -384.569 Base-Backbone interact. energy: 1.818 local terms energy: -368.953776 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -88.871 flat angles P-C4'-P energy: -58.966 tors. eta vs tors. theta energy: -108.208 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1277.185819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.185819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.611867 (E_RNA) where: Base-Base interactions energy: -932.798 where: short stacking energy: -379.342 Base-Backbone interact. energy: -1.096 local terms energy: -349.718426 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -103.870 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1210.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.108251 (E_RNA) where: Base-Base interactions energy: -864.756 where: short stacking energy: -336.100 Base-Backbone interact. energy: -2.385 local terms energy: -347.967269 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -83.823 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1122.045746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.045746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.943997 (E_RNA) where: Base-Base interactions energy: -791.461 where: short stacking energy: -297.154 Base-Backbone interact. energy: -2.640 local terms energy: -333.842483 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -77.811 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1634.768577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.768577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.202760 (E_RNA) where: Base-Base interactions energy: -1159.286 where: short stacking energy: -476.649 Base-Backbone interact. energy: -3.718 local terms energy: -473.199145 where: bonds (distance) C4'-P energy: -90.396 bonds (distance) P-C4' energy: -88.221 flat angles C4'-P-C4' energy: -100.970 flat angles P-C4'-P energy: -64.827 tors. eta vs tors. theta energy: -128.786 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1603.946557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.946557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.146381 (E_RNA) where: Base-Base interactions energy: -1161.490 where: short stacking energy: -485.416 Base-Backbone interact. energy: 1.846 local terms energy: -445.501553 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -78.154 flat angles C4'-P-C4' energy: -98.710 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -144.814 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1519.961059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.961059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.934574 (E_RNA) where: Base-Base interactions energy: -1099.936 where: short stacking energy: -460.474 Base-Backbone interact. energy: -3.858 local terms energy: -417.140417 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -68.084 flat angles C4'-P-C4' energy: -93.904 flat angles P-C4'-P energy: -64.954 tors. eta vs tors. theta energy: -126.395 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1506.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.649613 (E_RNA) where: Base-Base interactions energy: -1077.249 where: short stacking energy: -418.301 Base-Backbone interact. energy: 0.063 local terms energy: -432.463555 where: bonds (distance) C4'-P energy: -85.071 bonds (distance) P-C4' energy: -85.791 flat angles C4'-P-C4' energy: -85.755 flat angles P-C4'-P energy: -66.078 tors. eta vs tors. theta energy: -109.768 Dist. restrs. and SS energy: 3.196 (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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1423.427835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.427835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.800770 (E_RNA) where: Base-Base interactions energy: -1009.806 where: short stacking energy: -410.286 Base-Backbone interact. energy: 1.039 local terms energy: -416.033560 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -85.017 flat angles C4'-P-C4' energy: -87.987 flat angles P-C4'-P energy: -59.884 tors. eta vs tors. theta energy: -109.659 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1422.644468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.644468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.290117 (E_RNA) where: Base-Base interactions energy: -1010.148 where: short stacking energy: -402.374 Base-Backbone interact. energy: -0.171 local terms energy: -412.971172 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -83.487 flat angles C4'-P-C4' energy: -82.687 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -110.751 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: 82 Temperature: 1.200000 Total energy: -1347.366393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.366393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.195002 (E_RNA) where: Base-Base interactions energy: -952.724 where: short stacking energy: -392.641 Base-Backbone interact. energy: 0.346 local terms energy: -401.816354 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -84.759 flat angles C4'-P-C4' energy: -82.572 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -114.614 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1275.937556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.937556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.928466 (E_RNA) where: Base-Base interactions energy: -920.674 where: short stacking energy: -376.227 Base-Backbone interact. energy: -1.366 local terms energy: -356.888403 where: bonds (distance) C4'-P energy: -77.741 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -112.068 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1262.655080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.655080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.604236 (E_RNA) where: Base-Base interactions energy: -916.461 where: short stacking energy: -361.636 Base-Backbone interact. energy: -3.337 local terms energy: -344.805553 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1117.074172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.074172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.132874 (E_RNA) where: Base-Base interactions energy: -802.885 where: short stacking energy: -322.798 Base-Backbone interact. energy: -0.188 local terms energy: -322.060121 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -65.906 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -84.526 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1619.613530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.613530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.877170 (E_RNA) where: Base-Base interactions energy: -1163.663 where: short stacking energy: -472.473 Base-Backbone interact. energy: 4.419 local terms energy: -462.633251 where: bonds (distance) C4'-P energy: -84.506 bonds (distance) P-C4' energy: -90.790 flat angles C4'-P-C4' energy: -91.727 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -130.681 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1563.048419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.048419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.007066 (E_RNA) where: Base-Base interactions energy: -1117.324 where: short stacking energy: -463.999 Base-Backbone interact. energy: -0.622 local terms energy: -446.060760 where: bonds (distance) C4'-P energy: -91.416 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -97.918 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -129.102 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1564.551961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.551961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.065747 (E_RNA) where: Base-Base interactions energy: -1119.487 where: short stacking energy: -453.889 Base-Backbone interact. energy: -0.834 local terms energy: -444.744508 where: bonds (distance) C4'-P energy: -79.332 bonds (distance) P-C4' energy: -78.394 flat angles C4'-P-C4' energy: -97.803 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -131.477 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1493.704934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.704934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.200530 (E_RNA) where: Base-Base interactions energy: -1094.489 where: short stacking energy: -437.272 Base-Backbone interact. energy: 2.074 local terms energy: -404.785491 where: bonds (distance) C4'-P energy: -62.534 bonds (distance) P-C4' energy: -76.592 flat angles C4'-P-C4' energy: -88.476 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -118.480 Dist. restrs. and SS energy: 3.496 (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: 83 Temperature: 1.100000 Total energy: -1407.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.154514 (E_RNA) where: Base-Base interactions energy: -1005.686 where: short stacking energy: -418.695 Base-Backbone interact. energy: -1.210 local terms energy: -403.257946 where: bonds (distance) C4'-P energy: -70.162 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -91.203 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -108.002 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1396.192082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.192082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.907702 (E_RNA) where: Base-Base interactions energy: -990.018 where: short stacking energy: -401.132 Base-Backbone interact. energy: -1.367 local terms energy: -411.522711 where: bonds (distance) C4'-P energy: -70.500 bonds (distance) P-C4' energy: -82.631 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -100.472 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1397.176532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.176532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.923128 (E_RNA) where: Base-Base interactions energy: -1000.148 where: short stacking energy: -412.532 Base-Backbone interact. energy: -1.501 local terms energy: -397.274068 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -78.609 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -56.649 tors. eta vs tors. theta energy: -113.324 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1282.198260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.971161 (E_RNA) where: Base-Base interactions energy: -933.079 where: short stacking energy: -371.407 Base-Backbone interact. energy: 3.673 local terms energy: -358.565525 where: bonds (distance) C4'-P energy: -76.301 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -98.152 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1276.283643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.283643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.291857 (E_RNA) where: Base-Base interactions energy: -931.742 where: short stacking energy: -365.340 Base-Backbone interact. energy: -1.007 local terms energy: -344.542618 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -70.200 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -92.342 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1158.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.316974 (E_RNA) where: Base-Base interactions energy: -825.324 where: short stacking energy: -314.694 Base-Backbone interact. energy: 4.072 local terms energy: -349.065365 where: bonds (distance) C4'-P energy: -75.490 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1620.404121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.404121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.633310 (E_RNA) where: Base-Base interactions energy: -1146.240 where: short stacking energy: -461.812 Base-Backbone interact. energy: -1.512 local terms energy: -473.880495 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -91.916 flat angles C4'-P-C4' energy: -99.134 flat angles P-C4'-P energy: -69.899 tors. eta vs tors. theta energy: -126.262 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1601.576253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.576253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.554403 (E_RNA) where: Base-Base interactions energy: -1145.763 where: short stacking energy: -473.102 Base-Backbone interact. energy: 0.834 local terms energy: -458.625343 where: bonds (distance) C4'-P energy: -77.404 bonds (distance) P-C4' energy: -79.745 flat angles C4'-P-C4' energy: -98.522 flat angles P-C4'-P energy: -72.108 tors. eta vs tors. theta energy: -130.847 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1546.377787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.377787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.899851 (E_RNA) where: Base-Base interactions energy: -1111.979 where: short stacking energy: -441.721 Base-Backbone interact. energy: -1.260 local terms energy: -433.660759 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -95.865 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -120.096 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1496.271465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.271465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.317809 (E_RNA) where: Base-Base interactions energy: -1072.287 where: short stacking energy: -422.014 Base-Backbone interact. energy: -1.236 local terms energy: -425.794005 where: bonds (distance) C4'-P energy: -75.556 bonds (distance) P-C4' energy: -81.102 flat angles C4'-P-C4' energy: -98.645 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -119.275 Dist. restrs. and SS energy: 3.046 (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: 84 Temperature: 1.100000 Total energy: -1421.403325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.403325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.775334 (E_RNA) where: Base-Base interactions energy: -1016.467 where: short stacking energy: -413.497 Base-Backbone interact. energy: 1.263 local terms energy: -407.571145 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -82.559 flat angles C4'-P-C4' energy: -93.135 flat angles P-C4'-P energy: -60.773 tors. eta vs tors. theta energy: -116.199 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: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1398.778959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.778959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.326037 (E_RNA) where: Base-Base interactions energy: -992.546 where: short stacking energy: -416.160 Base-Backbone interact. energy: -1.172 local terms energy: -406.608063 where: bonds (distance) C4'-P energy: -72.580 bonds (distance) P-C4' energy: -67.437 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -62.693 tors. eta vs tors. theta energy: -113.875 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1381.374058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.374058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.273537 (E_RNA) where: Base-Base interactions energy: -989.226 where: short stacking energy: -406.890 Base-Backbone interact. energy: 1.992 local terms energy: -400.039391 where: bonds (distance) C4'-P energy: -76.403 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -66.343 tors. eta vs tors. theta energy: -115.585 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1259.224183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.224183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.747307 (E_RNA) where: Base-Base interactions energy: -914.040 where: short stacking energy: -368.566 Base-Backbone interact. energy: 2.236 local terms energy: -348.944187 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -85.224 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1179.517971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.517971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.114374 (E_RNA) where: Base-Base interactions energy: -844.566 where: short stacking energy: -333.973 Base-Backbone interact. energy: 0.354 local terms energy: -346.903137 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -76.673 Dist. restrs. and SS energy: 11.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1244.312953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.312953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.670782 (E_RNA) where: Base-Base interactions energy: -894.399 where: short stacking energy: -365.207 Base-Backbone interact. energy: -1.120 local terms energy: -357.151807 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -103.055 Dist. restrs. and SS energy: 8.358 (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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1588.516627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.516627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.676999 (E_RNA) where: Base-Base interactions energy: -1120.360 where: short stacking energy: -467.387 Base-Backbone interact. energy: 0.875 local terms energy: -470.192476 where: bonds (distance) C4'-P energy: -75.665 bonds (distance) P-C4' energy: -91.308 flat angles C4'-P-C4' energy: -103.025 flat angles P-C4'-P energy: -65.866 tors. eta vs tors. theta energy: -134.328 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1606.253257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.253257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.494499 (E_RNA) where: Base-Base interactions energy: -1149.520 where: short stacking energy: -453.104 Base-Backbone interact. energy: -3.252 local terms energy: -454.722816 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -80.233 flat angles C4'-P-C4' energy: -96.076 flat angles P-C4'-P energy: -76.619 tors. eta vs tors. theta energy: -129.712 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1539.527897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.527897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.981840 (E_RNA) where: Base-Base interactions energy: -1093.856 where: short stacking energy: -453.377 Base-Backbone interact. energy: -1.272 local terms energy: -446.853174 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -80.856 flat angles C4'-P-C4' energy: -100.449 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -127.911 Dist. restrs. and SS energy: 2.454 (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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1504.681190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.681190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.023400 (E_RNA) where: Base-Base interactions energy: -1096.071 where: short stacking energy: -424.683 Base-Backbone interact. energy: -1.636 local terms energy: -407.316610 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -89.447 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -110.812 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1440.445114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.445114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.909723 (E_RNA) where: Base-Base interactions energy: -1026.174 where: short stacking energy: -425.735 Base-Backbone interact. energy: -0.993 local terms energy: -415.742231 where: bonds (distance) C4'-P energy: -80.625 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -90.519 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1378.170421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.170421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.498667 (E_RNA) where: Base-Base interactions energy: -982.185 where: short stacking energy: -391.460 Base-Backbone interact. energy: -1.619 local terms energy: -396.695439 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -105.283 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1343.843988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.843988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.792197 (E_RNA) where: Base-Base interactions energy: -974.723 where: short stacking energy: -407.327 Base-Backbone interact. energy: -0.521 local terms energy: -374.548438 where: bonds (distance) C4'-P energy: -75.096 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -87.027 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -108.890 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1249.559192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.559192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.449856 (E_RNA) where: Base-Base interactions energy: -909.192 where: short stacking energy: -373.698 Base-Backbone interact. energy: -1.722 local terms energy: -348.535521 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -99.806 Dist. restrs. and SS energy: 9.891 (S_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: 85 Temperature: 1.300000 Total energy: -1211.523967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.523967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.830828 (E_RNA) where: Base-Base interactions energy: -870.340 where: short stacking energy: -364.021 Base-Backbone interact. energy: 0.474 local terms energy: -345.964735 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -97.121 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1201.073818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.073818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.929735 (E_RNA) where: Base-Base interactions energy: -875.858 where: short stacking energy: -337.275 Base-Backbone interact. energy: 1.723 local terms energy: -331.795329 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -84.046 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1618.022676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.022676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.670643 (E_RNA) where: Base-Base interactions energy: -1158.506 where: short stacking energy: -471.246 Base-Backbone interact. energy: -1.954 local terms energy: -458.210643 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -95.452 flat angles P-C4'-P energy: -62.165 tors. eta vs tors. theta energy: -131.250 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1554.518679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.518679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.119554 (E_RNA) where: Base-Base interactions energy: -1089.973 where: short stacking energy: -452.007 Base-Backbone interact. energy: -2.562 local terms energy: -462.584650 where: bonds (distance) C4'-P energy: -83.875 bonds (distance) P-C4' energy: -84.720 flat angles C4'-P-C4' energy: -96.609 flat angles P-C4'-P energy: -68.658 tors. eta vs tors. theta energy: -128.722 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: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1552.047836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.047836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.962386 (E_RNA) where: Base-Base interactions energy: -1114.655 where: short stacking energy: -453.682 Base-Backbone interact. energy: -0.977 local terms energy: -441.330309 where: bonds (distance) C4'-P energy: -81.010 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -97.470 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -124.848 Dist. restrs. and SS energy: 4.915 (S_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: 86 Temperature: 1.050000 Total energy: -1489.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.865297 (E_RNA) where: Base-Base interactions energy: -1070.569 where: short stacking energy: -432.504 Base-Backbone interact. energy: -2.520 local terms energy: -416.776276 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -94.979 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -117.800 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1422.518327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.518327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.087702 (E_RNA) where: Base-Base interactions energy: -1015.115 where: short stacking energy: -396.582 Base-Backbone interact. energy: -4.851 local terms energy: -403.121804 where: bonds (distance) C4'-P energy: -68.132 bonds (distance) P-C4' energy: -84.983 flat angles C4'-P-C4' energy: -91.485 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -110.575 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1410.710985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.710985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.914833 (E_RNA) where: Base-Base interactions energy: -1008.720 where: short stacking energy: -406.958 Base-Backbone interact. energy: 1.483 local terms energy: -406.678337 where: bonds (distance) C4'-P energy: -83.028 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -59.574 tors. eta vs tors. theta energy: -109.709 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1329.592814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.592814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.054536 (E_RNA) where: Base-Base interactions energy: -944.893 where: short stacking energy: -397.262 Base-Backbone interact. energy: -0.399 local terms energy: -387.762530 where: bonds (distance) C4'-P energy: -71.257 bonds (distance) P-C4' energy: -66.361 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -112.476 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1268.580997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.580997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.052083 (E_RNA) where: Base-Base interactions energy: -899.423 where: short stacking energy: -359.138 Base-Backbone interact. energy: -2.398 local terms energy: -374.231158 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -84.674 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -95.082 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1247.026003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.026003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.697337 (E_RNA) where: Base-Base interactions energy: -902.575 where: short stacking energy: -363.488 Base-Backbone interact. energy: -1.667 local terms energy: -343.455502 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -81.380 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -86.913 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1156.139531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.139531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.492559 (E_RNA) where: Base-Base interactions energy: -855.842 where: short stacking energy: -334.735 Base-Backbone interact. energy: -1.076 local terms energy: -307.574261 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1615.062529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.062529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.433008 (E_RNA) where: Base-Base interactions energy: -1169.653 where: short stacking energy: -446.580 Base-Backbone interact. energy: 0.194 local terms energy: -446.974260 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -80.992 flat angles C4'-P-C4' energy: -98.411 flat angles P-C4'-P energy: -60.662 tors. eta vs tors. theta energy: -124.191 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1575.615681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.615681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.597354 (E_RNA) where: Base-Base interactions energy: -1110.991 where: short stacking energy: -468.854 Base-Backbone interact. energy: -0.841 local terms energy: -464.764884 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -98.536 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -138.561 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1538.893940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.893940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.593902 (E_RNA) where: Base-Base interactions energy: -1095.770 where: short stacking energy: -446.213 Base-Backbone interact. energy: -2.336 local terms energy: -441.487315 where: bonds (distance) C4'-P energy: -84.821 bonds (distance) P-C4' energy: -79.856 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -123.822 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1480.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.247696 (E_RNA) where: Base-Base interactions energy: -1066.307 where: short stacking energy: -420.645 Base-Backbone interact. energy: -0.993 local terms energy: -413.948319 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -82.531 flat angles C4'-P-C4' energy: -82.602 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -117.140 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: 87 Temperature: 1.100000 Total energy: -1424.090237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.090237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.942414 (E_RNA) where: Base-Base interactions energy: -1013.495 where: short stacking energy: -419.464 Base-Backbone interact. energy: -0.778 local terms energy: -413.669697 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -89.503 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -116.527 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1394.348790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.348790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.812651 (E_RNA) where: Base-Base interactions energy: -1007.265 where: short stacking energy: -384.291 Base-Backbone interact. energy: -0.782 local terms energy: -392.765308 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -78.128 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -103.833 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1289.735793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.735793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.732725 (E_RNA) where: Base-Base interactions energy: -902.318 where: short stacking energy: -373.978 Base-Backbone interact. energy: -2.191 local terms energy: -388.224191 where: bonds (distance) C4'-P energy: -67.446 bonds (distance) P-C4' energy: -73.626 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -67.587 tors. eta vs tors. theta energy: -92.751 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1247.084620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.084620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.673572 (E_RNA) where: Base-Base interactions energy: -887.588 where: short stacking energy: -351.156 Base-Backbone interact. energy: -2.152 local terms energy: -362.933384 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -93.675 Dist. restrs. and SS energy: 5.589 (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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1307.135774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.135774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.282332 (E_RNA) where: Base-Base interactions energy: -920.384 where: short stacking energy: -377.844 Base-Backbone interact. energy: -1.840 local terms energy: -388.057499 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -70.315 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -57.290 tors. eta vs tors. theta energy: -105.708 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1162.181973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.181973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.228333 (E_RNA) where: Base-Base interactions energy: -855.268 where: short stacking energy: -328.470 Base-Backbone interact. energy: -1.110 local terms energy: -312.850493 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1640.774029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.774029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.336846 (E_RNA) where: Base-Base interactions energy: -1158.982 where: short stacking energy: -472.811 Base-Backbone interact. energy: -2.090 local terms energy: -481.265365 where: bonds (distance) C4'-P energy: -89.024 bonds (distance) P-C4' energy: -88.960 flat angles C4'-P-C4' energy: -100.593 flat angles P-C4'-P energy: -69.892 tors. eta vs tors. theta energy: -132.797 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1564.763364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.763364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.398820 (E_RNA) where: Base-Base interactions energy: -1113.937 where: short stacking energy: -449.673 Base-Backbone interact. energy: -0.347 local terms energy: -451.114838 where: bonds (distance) C4'-P energy: -80.941 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -94.035 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -130.930 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1504.751341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.751341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.688162 (E_RNA) where: Base-Base interactions energy: -1088.886 where: short stacking energy: -413.456 Base-Backbone interact. energy: -0.659 local terms energy: -416.142891 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -77.038 flat angles C4'-P-C4' energy: -90.060 flat angles P-C4'-P energy: -57.736 tors. eta vs tors. theta energy: -111.757 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1504.723972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.723972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.787572 (E_RNA) where: Base-Base interactions energy: -1088.104 where: short stacking energy: -438.852 Base-Backbone interact. energy: 2.777 local terms energy: -421.459930 where: bonds (distance) C4'-P energy: -73.640 bonds (distance) P-C4' energy: -75.859 flat angles C4'-P-C4' energy: -96.578 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -117.150 Dist. restrs. and SS energy: 2.064 (S_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: -1440.629790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.629790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.520213 (E_RNA) where: Base-Base interactions energy: -1032.840 where: short stacking energy: -404.094 Base-Backbone interact. energy: 2.081 local terms energy: -411.760606 where: bonds (distance) C4'-P energy: -75.246 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -95.524 flat angles P-C4'-P energy: -57.801 tors. eta vs tors. theta energy: -101.873 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1394.643120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.643120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.593293 (E_RNA) where: Base-Base interactions energy: -1006.294 where: short stacking energy: -409.126 Base-Backbone interact. energy: 0.442 local terms energy: -399.740854 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -57.810 tors. eta vs tors. theta energy: -103.591 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1264.413631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.413631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.015756 (E_RNA) where: Base-Base interactions energy: -900.100 where: short stacking energy: -355.455 Base-Backbone interact. energy: -1.560 local terms energy: -376.355508 where: bonds (distance) C4'-P energy: -74.836 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -85.330 Dist. restrs. and SS energy: 13.602 (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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1280.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.419594 (E_RNA) where: Base-Base interactions energy: -950.007 where: short stacking energy: -384.872 Base-Backbone interact. energy: 0.160 local terms energy: -333.572096 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -93.897 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1295.640573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.640573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.604991 (E_RNA) where: Base-Base interactions energy: -941.802 where: short stacking energy: -363.376 Base-Backbone interact. energy: -1.298 local terms energy: -353.504808 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -96.527 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1167.827373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.827373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.605836 (E_RNA) where: Base-Base interactions energy: -842.806 where: short stacking energy: -321.028 Base-Backbone interact. energy: 3.806 local terms energy: -332.605789 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1638.391758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.391758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.701553 (E_RNA) where: Base-Base interactions energy: -1159.156 where: short stacking energy: -462.702 Base-Backbone interact. energy: -3.249 local terms energy: -477.296017 where: bonds (distance) C4'-P energy: -85.557 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -95.885 flat angles P-C4'-P energy: -72.639 tors. eta vs tors. theta energy: -131.729 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1562.926480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.926480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.965750 (E_RNA) where: Base-Base interactions energy: -1114.240 where: short stacking energy: -438.009 Base-Backbone interact. energy: -3.816 local terms energy: -445.909595 where: bonds (distance) C4'-P energy: -78.190 bonds (distance) P-C4' energy: -86.369 flat angles C4'-P-C4' energy: -94.000 flat angles P-C4'-P energy: -56.320 tors. eta vs tors. theta energy: -131.031 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1498.168658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.168658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.066788 (E_RNA) where: Base-Base interactions energy: -1059.160 where: short stacking energy: -413.296 Base-Backbone interact. energy: -2.495 local terms energy: -437.411323 where: bonds (distance) C4'-P energy: -74.240 bonds (distance) P-C4' energy: -90.747 flat angles C4'-P-C4' energy: -92.580 flat angles P-C4'-P energy: -64.819 tors. eta vs tors. theta energy: -115.026 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1513.425251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.425251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.994321 (E_RNA) where: Base-Base interactions energy: -1079.160 where: short stacking energy: -445.767 Base-Backbone interact. energy: 2.845 local terms energy: -439.678989 where: bonds (distance) C4'-P energy: -83.811 bonds (distance) P-C4' energy: -76.602 flat angles C4'-P-C4' energy: -94.227 flat angles P-C4'-P energy: -58.512 tors. eta vs tors. theta energy: -126.526 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1454.370874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.370874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.563454 (E_RNA) where: Base-Base interactions energy: -1039.960 where: short stacking energy: -428.519 Base-Backbone interact. energy: -0.226 local terms energy: -416.378012 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -115.395 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1383.942096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.942096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.729078 (E_RNA) where: Base-Base interactions energy: -995.792 where: short stacking energy: -393.458 Base-Backbone interact. energy: 7.073 local terms energy: -401.009919 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -87.140 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -110.241 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1270.449226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.449226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.122808 (E_RNA) where: Base-Base interactions energy: -932.363 where: short stacking energy: -359.810 Base-Backbone interact. energy: 0.567 local terms energy: -349.327049 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -80.494 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -88.847 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1356.019053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.019053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.794764 (E_RNA) where: Base-Base interactions energy: -987.736 where: short stacking energy: -400.426 Base-Backbone interact. energy: 0.330 local terms energy: -370.389159 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -110.749 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1287.496612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.496612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.496511 (E_RNA) where: Base-Base interactions energy: -934.955 where: short stacking energy: -358.453 Base-Backbone interact. energy: -1.340 local terms energy: -354.201368 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -101.393 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1203.990453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.990453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.204155 (E_RNA) where: Base-Base interactions energy: -881.486 where: short stacking energy: -348.460 Base-Backbone interact. energy: 1.509 local terms energy: -327.227251 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: 3.214 (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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1614.681789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.681789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.282639 (E_RNA) where: Base-Base interactions energy: -1149.313 where: short stacking energy: -458.342 Base-Backbone interact. energy: -1.708 local terms energy: -464.261564 where: bonds (distance) C4'-P energy: -87.066 bonds (distance) P-C4' energy: -87.224 flat angles C4'-P-C4' energy: -99.130 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -123.650 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1595.449241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.266570 (E_RNA) where: Base-Base interactions energy: -1148.930 where: short stacking energy: -470.793 Base-Backbone interact. energy: -0.325 local terms energy: -447.011552 where: bonds (distance) C4'-P energy: -84.505 bonds (distance) P-C4' energy: -84.177 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -127.009 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1483.671451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.671451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.300051 (E_RNA) where: Base-Base interactions energy: -1078.442 where: short stacking energy: -429.944 Base-Backbone interact. energy: 1.174 local terms energy: -407.032701 where: bonds (distance) C4'-P energy: -65.133 bonds (distance) P-C4' energy: -80.613 flat angles C4'-P-C4' energy: -89.022 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -108.608 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1540.768267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.768267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.297231 (E_RNA) where: Base-Base interactions energy: -1101.602 where: short stacking energy: -433.493 Base-Backbone interact. energy: -1.555 local terms energy: -439.139846 where: bonds (distance) C4'-P energy: -83.442 bonds (distance) P-C4' energy: -79.276 flat angles C4'-P-C4' energy: -100.917 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -124.014 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1426.909960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.909960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.861317 (E_RNA) where: Base-Base interactions energy: -1035.812 where: short stacking energy: -428.558 Base-Backbone interact. energy: 1.740 local terms energy: -400.788985 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -85.397 flat angles P-C4'-P energy: -65.181 tors. eta vs tors. theta energy: -114.403 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1433.587125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.587125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.917921 (E_RNA) where: Base-Base interactions energy: -1025.087 where: short stacking energy: -410.974 Base-Backbone interact. energy: -2.131 local terms energy: -411.699672 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -95.196 flat angles P-C4'-P energy: -63.458 tors. eta vs tors. theta energy: -106.733 Dist. restrs. and SS energy: 5.331 (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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1319.159899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.159899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.459401 (E_RNA) where: Base-Base interactions energy: -949.067 where: short stacking energy: -376.544 Base-Backbone interact. energy: -1.606 local terms energy: -369.786298 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -91.716 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1261.363316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.363316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.454253 (E_RNA) where: Base-Base interactions energy: -901.619 where: short stacking energy: -352.609 Base-Backbone interact. energy: -1.373 local terms energy: -364.462021 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -78.848 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -99.117 Dist. restrs. and SS energy: 6.091 (S_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: 90 Temperature: 1.300000 Total energy: -1218.738553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.738553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.918650 (E_RNA) where: Base-Base interactions energy: -867.932 where: short stacking energy: -349.955 Base-Backbone interact. energy: 1.886 local terms energy: -359.872573 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1234.079705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.079705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.978965 (E_RNA) where: Base-Base interactions energy: -902.413 where: short stacking energy: -360.286 Base-Backbone interact. energy: -0.596 local terms energy: -335.969933 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1632.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.269682 (E_RNA) where: Base-Base interactions energy: -1144.407 where: short stacking energy: -471.861 Base-Backbone interact. energy: -1.603 local terms energy: -487.259944 where: bonds (distance) C4'-P energy: -85.866 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -104.505 flat angles P-C4'-P energy: -71.660 tors. eta vs tors. theta energy: -130.842 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1583.607696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.607696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.078223 (E_RNA) where: Base-Base interactions energy: -1147.258 where: short stacking energy: -486.783 Base-Backbone interact. energy: -0.850 local terms energy: -436.971113 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -99.858 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -126.602 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1509.562149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.562149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.914934 (E_RNA) where: Base-Base interactions energy: -1074.165 where: short stacking energy: -430.116 Base-Backbone interact. energy: -1.723 local terms energy: -435.026959 where: bonds (distance) C4'-P energy: -86.190 bonds (distance) P-C4' energy: -81.829 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -63.785 tors. eta vs tors. theta energy: -113.672 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1498.322799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.322799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.425354 (E_RNA) where: Base-Base interactions energy: -1091.132 where: short stacking energy: -421.905 Base-Backbone interact. energy: 0.895 local terms energy: -414.188249 where: bonds (distance) C4'-P energy: -78.575 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -93.077 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -110.554 Dist. restrs. and SS energy: 6.103 (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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1478.098973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.164251 (E_RNA) where: Base-Base interactions energy: -1064.843 where: short stacking energy: -428.880 Base-Backbone interact. energy: 0.641 local terms energy: -414.961736 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -88.911 flat angles C4'-P-C4' energy: -85.457 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -119.191 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1417.546266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.546266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.959621 (E_RNA) where: Base-Base interactions energy: -999.884 where: short stacking energy: -415.534 Base-Backbone interact. energy: -1.585 local terms energy: -417.490399 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -79.162 flat angles C4'-P-C4' energy: -92.257 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -116.051 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1372.761002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.761002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.803671 (E_RNA) where: Base-Base interactions energy: -961.117 where: short stacking energy: -392.501 Base-Backbone interact. energy: -1.125 local terms energy: -412.561348 where: bonds (distance) C4'-P energy: -66.625 bonds (distance) P-C4' energy: -86.463 flat angles C4'-P-C4' energy: -88.919 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -110.323 Dist. restrs. and SS energy: 2.043 (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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1245.524236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.524236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.230361 (E_RNA) where: Base-Base interactions energy: -886.416 where: short stacking energy: -348.576 Base-Backbone interact. energy: -1.798 local terms energy: -363.015764 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -75.068 flat angles C4'-P-C4' energy: -89.469 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 5.706 (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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1225.957194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.957194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.738758 (E_RNA) where: Base-Base interactions energy: -878.876 where: short stacking energy: -362.844 Base-Backbone interact. energy: -0.659 local terms energy: -360.203221 where: bonds (distance) C4'-P energy: -66.767 bonds (distance) P-C4' energy: -86.472 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -88.893 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1195.755399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.755399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.923529 (E_RNA) where: Base-Base interactions energy: -852.686 where: short stacking energy: -339.244 Base-Backbone interact. energy: 2.778 local terms energy: -349.015579 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -97.018 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1612.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.788205 (E_RNA) where: Base-Base interactions energy: -1146.692 where: short stacking energy: -470.679 Base-Backbone interact. energy: -0.174 local terms energy: -466.922701 where: bonds (distance) C4'-P energy: -83.574 bonds (distance) P-C4' energy: -91.479 flat angles C4'-P-C4' energy: -98.396 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -133.099 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1607.788944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.788944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.371279 (E_RNA) where: Base-Base interactions energy: -1149.020 where: short stacking energy: -469.841 Base-Backbone interact. energy: -0.235 local terms energy: -460.116894 where: bonds (distance) C4'-P energy: -76.775 bonds (distance) P-C4' energy: -85.709 flat angles C4'-P-C4' energy: -102.103 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -135.866 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1516.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.857741 (E_RNA) where: Base-Base interactions energy: -1107.772 where: short stacking energy: -445.637 Base-Backbone interact. energy: -1.707 local terms energy: -408.378624 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -84.339 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -117.185 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: 92 Temperature: 1.050000 Total energy: -1481.382169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.382169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.237025 (E_RNA) where: Base-Base interactions energy: -1061.254 where: short stacking energy: -446.828 Base-Backbone interact. energy: 0.034 local terms energy: -423.016880 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -92.936 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -115.684 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1460.201913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.201913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.903662 (E_RNA) where: Base-Base interactions energy: -1046.474 where: short stacking energy: -417.213 Base-Backbone interact. energy: -0.339 local terms energy: -415.090586 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -94.283 flat angles P-C4'-P energy: -61.257 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1478.883845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.883845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.842360 (E_RNA) where: Base-Base interactions energy: -1057.416 where: short stacking energy: -446.324 Base-Backbone interact. energy: -0.721 local terms energy: -421.705214 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -90.848 flat angles P-C4'-P energy: -68.936 tors. eta vs tors. theta energy: -123.860 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1358.526294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.526294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.089887 (E_RNA) where: Base-Base interactions energy: -984.405 where: short stacking energy: -393.442 Base-Backbone interact. energy: 0.745 local terms energy: -381.429069 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -57.441 tors. eta vs tors. theta energy: -110.489 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1263.166879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.166879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.704074 (E_RNA) where: Base-Base interactions energy: -882.915 where: short stacking energy: -352.466 Base-Backbone interact. energy: -1.237 local terms energy: -387.552248 where: bonds (distance) C4'-P energy: -75.523 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -80.669 flat angles P-C4'-P energy: -59.946 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: 8.537 (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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1220.508833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.508833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.642805 (E_RNA) where: Base-Base interactions energy: -888.756 where: short stacking energy: -361.091 Base-Backbone interact. energy: -2.282 local terms energy: -334.605573 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1173.982130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.982130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.641412 (E_RNA) where: Base-Base interactions energy: -864.539 where: short stacking energy: -340.869 Base-Backbone interact. energy: 1.449 local terms energy: -317.551346 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1612.585460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.585460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.433760 (E_RNA) where: Base-Base interactions energy: -1143.254 where: short stacking energy: -446.234 Base-Backbone interact. energy: -2.917 local terms energy: -467.263110 where: bonds (distance) C4'-P energy: -93.705 bonds (distance) P-C4' energy: -84.864 flat angles C4'-P-C4' energy: -94.523 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -132.524 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1587.431956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.431956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.717398 (E_RNA) where: Base-Base interactions energy: -1137.615 where: short stacking energy: -470.542 Base-Backbone interact. energy: -0.807 local terms energy: -450.294863 where: bonds (distance) C4'-P energy: -86.213 bonds (distance) P-C4' energy: -75.386 flat angles C4'-P-C4' energy: -90.095 flat angles P-C4'-P energy: -59.538 tors. eta vs tors. theta energy: -139.063 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1490.541820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.541820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.139587 (E_RNA) where: Base-Base interactions energy: -1080.790 where: short stacking energy: -425.457 Base-Backbone interact. energy: -0.316 local terms energy: -410.033573 where: bonds (distance) C4'-P energy: -69.182 bonds (distance) P-C4' energy: -73.940 flat angles C4'-P-C4' energy: -89.196 flat angles P-C4'-P energy: -61.282 tors. eta vs tors. theta energy: -116.434 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1491.990041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.990041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.031749 (E_RNA) where: Base-Base interactions energy: -1080.955 where: short stacking energy: -441.392 Base-Backbone interact. energy: -0.642 local terms energy: -411.435494 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -75.014 flat angles C4'-P-C4' energy: -87.383 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -122.260 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1455.457259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.457259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.804491 (E_RNA) where: Base-Base interactions energy: -1044.265 where: short stacking energy: -416.663 Base-Backbone interact. energy: -1.681 local terms energy: -412.859334 where: bonds (distance) C4'-P energy: -79.341 bonds (distance) P-C4' energy: -80.281 flat angles C4'-P-C4' energy: -81.110 flat angles P-C4'-P energy: -65.687 tors. eta vs tors. theta energy: -106.440 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1454.558959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.558959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.622473 (E_RNA) where: Base-Base interactions energy: -1042.000 where: short stacking energy: -436.480 Base-Backbone interact. energy: 0.010 local terms energy: -413.632027 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -82.258 flat angles C4'-P-C4' energy: -87.091 flat angles P-C4'-P energy: -68.674 tors. eta vs tors. theta energy: -118.294 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1363.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.611787 (E_RNA) where: Base-Base interactions energy: -970.760 where: short stacking energy: -391.694 Base-Backbone interact. energy: -1.518 local terms energy: -392.334090 where: bonds (distance) C4'-P energy: -76.358 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -112.777 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1242.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.022705 (E_RNA) where: Base-Base interactions energy: -894.253 where: short stacking energy: -358.311 Base-Backbone interact. energy: 5.916 local terms energy: -364.686266 where: bonds (distance) C4'-P energy: -63.695 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -100.228 Dist. restrs. and SS energy: 10.802 (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: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1266.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.336810 (E_RNA) where: Base-Base interactions energy: -915.752 where: short stacking energy: -365.071 Base-Backbone interact. energy: -1.318 local terms energy: -358.266284 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -96.893 Dist. restrs. and SS energy: 9.328 (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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1217.578591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.578591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.312308 (E_RNA) where: Base-Base interactions energy: -860.531 where: short stacking energy: -351.032 Base-Backbone interact. energy: -1.797 local terms energy: -364.984076 where: bonds (distance) C4'-P energy: -72.905 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -94.809 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1636.068441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.068441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.509451 (E_RNA) where: Base-Base interactions energy: -1147.900 where: short stacking energy: -478.027 Base-Backbone interact. energy: 2.024 local terms energy: -490.632762 where: bonds (distance) C4'-P energy: -88.150 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -105.240 flat angles P-C4'-P energy: -76.849 tors. eta vs tors. theta energy: -139.373 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: 94 Temperature: 0.950000 Total energy: -1559.979010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.979010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.330030 (E_RNA) where: Base-Base interactions energy: -1109.896 where: short stacking energy: -454.364 Base-Backbone interact. energy: 0.223 local terms energy: -451.657262 where: bonds (distance) C4'-P energy: -75.024 bonds (distance) P-C4' energy: -90.988 flat angles C4'-P-C4' energy: -95.993 flat angles P-C4'-P energy: -59.619 tors. eta vs tors. theta energy: -130.034 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1543.460507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.460507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.026153 (E_RNA) where: Base-Base interactions energy: -1099.873 where: short stacking energy: -450.255 Base-Backbone interact. energy: -2.557 local terms energy: -441.595941 where: bonds (distance) C4'-P energy: -82.814 bonds (distance) P-C4' energy: -82.636 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -71.135 tors. eta vs tors. theta energy: -115.755 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1491.426308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.426308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.891348 (E_RNA) where: Base-Base interactions energy: -1086.903 where: short stacking energy: -442.746 Base-Backbone interact. energy: 3.312 local terms energy: -409.300803 where: bonds (distance) C4'-P energy: -70.996 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -121.319 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: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1496.532788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.532788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.887110 (E_RNA) where: Base-Base interactions energy: -1073.664 where: short stacking energy: -431.510 Base-Backbone interact. energy: -1.052 local terms energy: -425.170270 where: bonds (distance) C4'-P energy: -85.500 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -93.969 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -116.563 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1429.480820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.480820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.474089 (E_RNA) where: Base-Base interactions energy: -1052.706 where: short stacking energy: -411.009 Base-Backbone interact. energy: -0.761 local terms energy: -379.007062 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -59.652 tors. eta vs tors. theta energy: -110.128 Dist. restrs. and SS energy: 2.993 (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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1313.842046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.842046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.398191 (E_RNA) where: Base-Base interactions energy: -946.606 where: short stacking energy: -392.809 Base-Backbone interact. energy: -1.712 local terms energy: -368.080396 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -65.082 tors. eta vs tors. theta energy: -101.058 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1259.293068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.293068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.585836 (E_RNA) where: Base-Base interactions energy: -919.431 where: short stacking energy: -354.089 Base-Backbone interact. energy: 1.823 local terms energy: -354.977568 where: bonds (distance) C4'-P energy: -71.208 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -95.405 Dist. restrs. and SS energy: 13.293 (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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1246.557098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.557098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.724067 (E_RNA) where: Base-Base interactions energy: -904.937 where: short stacking energy: -364.101 Base-Backbone interact. energy: 3.435 local terms energy: -350.222655 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -71.661 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1200.457636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.457636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.308525 (E_RNA) where: Base-Base interactions energy: -869.668 where: short stacking energy: -357.431 Base-Backbone interact. energy: -1.788 local terms energy: -330.852679 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -76.070 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -88.910 Dist. restrs. and SS energy: 1.851 (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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1624.090192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.090192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.559776 (E_RNA) where: Base-Base interactions energy: -1150.984 where: short stacking energy: -474.643 Base-Backbone interact. energy: -1.267 local terms energy: -472.309437 where: bonds (distance) C4'-P energy: -90.902 bonds (distance) P-C4' energy: -78.486 flat angles C4'-P-C4' energy: -99.129 flat angles P-C4'-P energy: -67.877 tors. eta vs tors. theta energy: -135.915 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1582.524406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.524406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.896297 (E_RNA) where: Base-Base interactions energy: -1125.586 where: short stacking energy: -463.751 Base-Backbone interact. energy: 3.711 local terms energy: -461.021176 where: bonds (distance) C4'-P energy: -78.497 bonds (distance) P-C4' energy: -75.797 flat angles C4'-P-C4' energy: -103.049 flat angles P-C4'-P energy: -71.873 tors. eta vs tors. theta energy: -131.806 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1516.202229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.202229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.520207 (E_RNA) where: Base-Base interactions energy: -1080.633 where: short stacking energy: -441.481 Base-Backbone interact. energy: -1.536 local terms energy: -434.351240 where: bonds (distance) C4'-P energy: -84.638 bonds (distance) P-C4' energy: -90.159 flat angles C4'-P-C4' energy: -92.194 flat angles P-C4'-P energy: -58.874 tors. eta vs tors. theta energy: -108.486 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1482.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.840567 (E_RNA) where: Base-Base interactions energy: -1059.591 where: short stacking energy: -415.727 Base-Backbone interact. energy: -2.089 local terms energy: -422.160076 where: bonds (distance) C4'-P energy: -82.076 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -120.819 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: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1483.972589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.972589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.655901 (E_RNA) where: Base-Base interactions energy: -1058.707 where: short stacking energy: -438.760 Base-Backbone interact. energy: -1.148 local terms energy: -424.801467 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -78.964 flat angles C4'-P-C4' energy: -86.644 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -125.754 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: 95 Temperature: 1.150000 Total energy: -1408.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.506148 (E_RNA) where: Base-Base interactions energy: -1034.615 where: short stacking energy: -399.911 Base-Backbone interact. energy: -0.445 local terms energy: -376.445939 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -108.528 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1329.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.302284 (E_RNA) where: Base-Base interactions energy: -947.504 where: short stacking energy: -363.135 Base-Backbone interact. energy: 0.124 local terms energy: -387.922197 where: bonds (distance) C4'-P energy: -75.356 bonds (distance) P-C4' energy: -87.423 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1266.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.546275 (E_RNA) where: Base-Base interactions energy: -903.415 where: short stacking energy: -364.164 Base-Backbone interact. energy: -1.409 local terms energy: -376.722858 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -88.501 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 15.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1224.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.700547 (E_RNA) where: Base-Base interactions energy: -882.958 where: short stacking energy: -340.399 Base-Backbone interact. energy: 5.288 local terms energy: -356.030928 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -74.473 flat angles C4'-P-C4' energy: -80.963 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1193.602568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.602568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.079446 (E_RNA) where: Base-Base interactions energy: -864.768 where: short stacking energy: -310.361 Base-Backbone interact. energy: -1.586 local terms energy: -328.725266 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -75.755 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1595.808337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.808337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.813795 (E_RNA) where: Base-Base interactions energy: -1120.862 where: short stacking energy: -460.878 Base-Backbone interact. energy: -1.287 local terms energy: -475.664638 where: bonds (distance) C4'-P energy: -94.042 bonds (distance) P-C4' energy: -90.134 flat angles C4'-P-C4' energy: -107.074 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -126.348 Dist. restrs. and SS energy: 2.005 (S_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: 96 Temperature: 0.950000 Total energy: -1582.520083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.520083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.849089 (E_RNA) where: Base-Base interactions energy: -1120.292 where: short stacking energy: -454.473 Base-Backbone interact. energy: -0.452 local terms energy: -463.105293 where: bonds (distance) C4'-P energy: -78.817 bonds (distance) P-C4' energy: -90.403 flat angles C4'-P-C4' energy: -97.955 flat angles P-C4'-P energy: -68.324 tors. eta vs tors. theta energy: -127.607 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1522.266139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.266139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.289007 (E_RNA) where: Base-Base interactions energy: -1105.205 where: short stacking energy: -439.770 Base-Backbone interact. energy: -0.966 local terms energy: -417.118017 where: bonds (distance) C4'-P energy: -85.276 bonds (distance) P-C4' energy: -79.618 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -113.244 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1505.885333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.885333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.996250 (E_RNA) where: Base-Base interactions energy: -1088.140 where: short stacking energy: -443.457 Base-Backbone interact. energy: 1.386 local terms energy: -420.241903 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -81.424 flat angles C4'-P-C4' energy: -87.971 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -118.385 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1479.681586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.681586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.442931 (E_RNA) where: Base-Base interactions energy: -1049.409 where: short stacking energy: -421.897 Base-Backbone interact. energy: -2.935 local terms energy: -430.098738 where: bonds (distance) C4'-P energy: -79.930 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -89.616 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -127.030 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1399.834317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.834317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.741499 (E_RNA) where: Base-Base interactions energy: -994.028 where: short stacking energy: -405.986 Base-Backbone interact. energy: -3.559 local terms energy: -408.154211 where: bonds (distance) C4'-P energy: -79.843 bonds (distance) P-C4' energy: -79.979 flat angles C4'-P-C4' energy: -87.245 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: 5.907 (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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1377.758014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.758014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.429352 (E_RNA) where: Base-Base interactions energy: -1005.947 where: short stacking energy: -405.211 Base-Backbone interact. energy: -0.490 local terms energy: -372.991827 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -88.478 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -108.908 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1249.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.442227 (E_RNA) where: Base-Base interactions energy: -894.247 where: short stacking energy: -365.127 Base-Backbone interact. energy: 0.741 local terms energy: -370.935826 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -95.062 Dist. restrs. and SS energy: 15.381 (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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1244.713044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.713044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.727450 (E_RNA) where: Base-Base interactions energy: -909.586 where: short stacking energy: -359.719 Base-Backbone interact. energy: -1.735 local terms energy: -338.406684 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -70.777 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1200.021187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.021187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.006302 (E_RNA) where: Base-Base interactions energy: -883.132 where: short stacking energy: -337.184 Base-Backbone interact. energy: -1.672 local terms energy: -323.202432 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -48.829 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1634.294278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.574659 (E_RNA) where: Base-Base interactions energy: -1174.897 where: short stacking energy: -471.922 Base-Backbone interact. energy: 0.513 local terms energy: -461.191158 where: bonds (distance) C4'-P energy: -87.165 bonds (distance) P-C4' energy: -80.447 flat angles C4'-P-C4' energy: -95.477 flat angles P-C4'-P energy: -68.192 tors. eta vs tors. theta energy: -129.911 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1562.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.492948 (E_RNA) where: Base-Base interactions energy: -1114.202 where: short stacking energy: -454.177 Base-Backbone interact. energy: 0.782 local terms energy: -450.073083 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -129.770 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1522.782104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.782104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.150864 (E_RNA) where: Base-Base interactions energy: -1099.019 where: short stacking energy: -443.722 Base-Backbone interact. energy: -1.330 local terms energy: -423.801611 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -83.026 flat angles C4'-P-C4' energy: -85.280 flat angles P-C4'-P energy: -68.964 tors. eta vs tors. theta energy: -112.161 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1508.021379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.021379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.095415 (E_RNA) where: Base-Base interactions energy: -1076.657 where: short stacking energy: -433.275 Base-Backbone interact. energy: -2.037 local terms energy: -430.400702 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -89.943 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -121.396 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1469.984712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.984712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.120459 (E_RNA) where: Base-Base interactions energy: -1050.777 where: short stacking energy: -413.090 Base-Backbone interact. energy: -1.932 local terms energy: -419.411162 where: bonds (distance) C4'-P energy: -82.723 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -81.443 flat angles P-C4'-P energy: -51.105 tors. eta vs tors. theta energy: -112.300 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1443.267400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.267400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.139161 (E_RNA) where: Base-Base interactions energy: -1014.984 where: short stacking energy: -415.747 Base-Backbone interact. energy: -0.235 local terms energy: -429.919765 where: bonds (distance) C4'-P energy: -74.803 bonds (distance) P-C4' energy: -83.195 flat angles C4'-P-C4' energy: -86.226 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -121.040 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1348.645644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.645644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.381797 (E_RNA) where: Base-Base interactions energy: -976.623 where: short stacking energy: -395.614 Base-Backbone interact. energy: 0.309 local terms energy: -384.067915 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -109.522 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1345.698666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.698666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.963353 (E_RNA) where: Base-Base interactions energy: -979.214 where: short stacking energy: -376.257 Base-Backbone interact. energy: -0.770 local terms energy: -366.979402 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -103.191 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1262.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.187727 (E_RNA) where: Base-Base interactions energy: -903.060 where: short stacking energy: -345.093 Base-Backbone interact. energy: -2.602 local terms energy: -358.525688 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -77.987 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -88.370 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1193.269256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.269256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.005594 (E_RNA) where: Base-Base interactions energy: -879.433 where: short stacking energy: -345.744 Base-Backbone interact. energy: 0.798 local terms energy: -323.369910 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -75.594 flat angles C4'-P-C4' energy: -74.260 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1621.075931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.075931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.745432 (E_RNA) where: Base-Base interactions energy: -1153.840 where: short stacking energy: -474.705 Base-Backbone interact. energy: -1.965 local terms energy: -466.940863 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -94.716 flat angles C4'-P-C4' energy: -98.872 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -129.514 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1559.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.726171 (E_RNA) where: Base-Base interactions energy: -1112.039 where: short stacking energy: -458.734 Base-Backbone interact. energy: -1.620 local terms energy: -447.066727 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -79.928 flat angles C4'-P-C4' energy: -99.121 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -128.978 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1541.095401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.095401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.598915 (E_RNA) where: Base-Base interactions energy: -1083.235 where: short stacking energy: -461.193 Base-Backbone interact. energy: -1.438 local terms energy: -460.926051 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -84.056 flat angles C4'-P-C4' energy: -96.102 flat angles P-C4'-P energy: -67.898 tors. eta vs tors. theta energy: -136.402 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1498.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.846892 (E_RNA) where: Base-Base interactions energy: -1087.059 where: short stacking energy: -441.300 Base-Backbone interact. energy: -1.079 local terms energy: -411.709463 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -93.922 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -118.161 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1477.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.115029 (E_RNA) where: Base-Base interactions energy: -1058.111 where: short stacking energy: -415.216 Base-Backbone interact. energy: -0.095 local terms energy: -420.909579 where: bonds (distance) C4'-P energy: -79.131 bonds (distance) P-C4' energy: -73.898 flat angles C4'-P-C4' energy: -101.137 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -114.569 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1430.527227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.527227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.104123 (E_RNA) where: Base-Base interactions energy: -1030.348 where: short stacking energy: -418.979 Base-Backbone interact. energy: -0.766 local terms energy: -402.990093 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -82.016 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -120.492 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1370.029522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.029522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.617547 (E_RNA) where: Base-Base interactions energy: -977.664 where: short stacking energy: -394.064 Base-Backbone interact. energy: -1.505 local terms energy: -396.448670 where: bonds (distance) C4'-P energy: -81.630 bonds (distance) P-C4' energy: -77.980 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1297.230084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.230084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.228162 (E_RNA) where: Base-Base interactions energy: -918.656 where: short stacking energy: -375.665 Base-Backbone interact. energy: 5.283 local terms energy: -389.855308 where: bonds (distance) C4'-P energy: -72.000 bonds (distance) P-C4' energy: -81.843 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1231.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.463513 (E_RNA) where: Base-Base interactions energy: -906.329 where: short stacking energy: -366.138 Base-Backbone interact. energy: -0.311 local terms energy: -332.823358 where: bonds (distance) C4'-P energy: -69.857 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1187.029510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.029510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.108775 (E_RNA) where: Base-Base interactions energy: -848.304 where: short stacking energy: -341.395 Base-Backbone interact. energy: -0.108 local terms energy: -353.696833 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -87.056 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 15.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1637.747327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.747327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.914294 (E_RNA) where: Base-Base interactions energy: -1156.160 where: short stacking energy: -470.985 Base-Backbone interact. energy: -0.884 local terms energy: -481.870622 where: bonds (distance) C4'-P energy: -85.308 bonds (distance) P-C4' energy: -96.087 flat angles C4'-P-C4' energy: -97.906 flat angles P-C4'-P energy: -68.119 tors. eta vs tors. theta energy: -134.450 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1578.986928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.986928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.702634 (E_RNA) where: Base-Base interactions energy: -1124.709 where: short stacking energy: -460.436 Base-Backbone interact. energy: -2.488 local terms energy: -452.505245 where: bonds (distance) C4'-P energy: -81.469 bonds (distance) P-C4' energy: -87.370 flat angles C4'-P-C4' energy: -89.602 flat angles P-C4'-P energy: -62.127 tors. eta vs tors. theta energy: -131.937 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1545.764144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.764144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.916795 (E_RNA) where: Base-Base interactions energy: -1105.988 where: short stacking energy: -470.100 Base-Backbone interact. energy: -1.141 local terms energy: -446.788527 where: bonds (distance) C4'-P energy: -74.153 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -102.636 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -141.834 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1517.355575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.355575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.502476 (E_RNA) where: Base-Base interactions energy: -1085.368 where: short stacking energy: -431.916 Base-Backbone interact. energy: -2.027 local terms energy: -431.107381 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -87.645 flat angles C4'-P-C4' energy: -97.391 flat angles P-C4'-P energy: -69.764 tors. eta vs tors. theta energy: -115.168 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1472.417588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.417588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.478205 (E_RNA) where: Base-Base interactions energy: -1067.508 where: short stacking energy: -424.150 Base-Backbone interact. energy: 1.331 local terms energy: -409.300723 where: bonds (distance) C4'-P energy: -72.444 bonds (distance) P-C4' energy: -74.492 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -63.391 tors. eta vs tors. theta energy: -111.932 Dist. restrs. and SS energy: 3.061 (S_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: 99 Temperature: 1.150000 Total energy: -1438.541732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.541732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.610002 (E_RNA) where: Base-Base interactions energy: -1023.112 where: short stacking energy: -433.177 Base-Backbone interact. energy: -2.158 local terms energy: -416.340090 where: bonds (distance) C4'-P energy: -73.640 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -97.088 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -113.519 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1370.395054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.395054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.539166 (E_RNA) where: Base-Base interactions energy: -990.092 where: short stacking energy: -400.588 Base-Backbone interact. energy: 0.457 local terms energy: -381.903562 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -110.535 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1332.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.834999 (E_RNA) where: Base-Base interactions energy: -947.175 where: short stacking energy: -372.891 Base-Backbone interact. energy: -1.065 local terms energy: -391.594566 where: bonds (distance) C4'-P energy: -73.934 bonds (distance) P-C4' energy: -76.816 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -100.854 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1246.542958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.542958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.583301 (E_RNA) where: Base-Base interactions energy: -915.852 where: short stacking energy: -368.011 Base-Backbone interact. energy: 1.594 local terms energy: -340.325377 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -67.334 flat angles P-C4'-P energy: -56.646 tors. eta vs tors. theta energy: -91.449 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1169.460527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.460527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.723815 (E_RNA) where: Base-Base interactions energy: -858.063 where: short stacking energy: -326.469 Base-Backbone interact. energy: 2.432 local terms energy: -324.093144 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1639.531398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.531398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.658974 (E_RNA) where: Base-Base interactions energy: -1167.989 where: short stacking energy: -481.969 Base-Backbone interact. energy: -2.177 local terms energy: -470.493121 where: bonds (distance) C4'-P energy: -82.210 bonds (distance) P-C4' energy: -92.177 flat angles C4'-P-C4' energy: -94.503 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -134.535 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1575.546623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.546623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.139607 (E_RNA) where: Base-Base interactions energy: -1125.641 where: short stacking energy: -443.018 Base-Backbone interact. energy: -1.830 local terms energy: -448.668887 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -87.504 flat angles C4'-P-C4' energy: -98.652 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -123.905 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: 100 Temperature: 1.000000 Total energy: -1578.090529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.090529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.421621 (E_RNA) where: Base-Base interactions energy: -1142.384 where: short stacking energy: -457.798 Base-Backbone interact. energy: -2.912 local terms energy: -434.126007 where: bonds (distance) C4'-P energy: -75.273 bonds (distance) P-C4' energy: -77.435 flat angles C4'-P-C4' energy: -87.504 flat angles P-C4'-P energy: -61.697 tors. eta vs tors. theta energy: -132.216 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1476.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.218583 (E_RNA) where: Base-Base interactions energy: -1051.795 where: short stacking energy: -425.673 Base-Backbone interact. energy: -2.193 local terms energy: -424.229896 where: bonds (distance) C4'-P energy: -84.388 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -88.837 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -110.930 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1465.528023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.528023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.229100 (E_RNA) where: Base-Base interactions energy: -1065.527 where: short stacking energy: -452.318 Base-Backbone interact. energy: -0.264 local terms energy: -403.437555 where: bonds (distance) C4'-P energy: -68.717 bonds (distance) P-C4' energy: -73.816 flat angles C4'-P-C4' energy: -87.309 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -120.695 Dist. restrs. and SS energy: 3.701 (S_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: 100 Temperature: 1.150000 Total energy: -1416.245535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.245535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.996443 (E_RNA) where: Base-Base interactions energy: -1006.379 where: short stacking energy: -407.122 Base-Backbone interact. energy: -1.732 local terms energy: -408.885609 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -116.241 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1376.176808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.176808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.363359 (E_RNA) where: Base-Base interactions energy: -985.861 where: short stacking energy: -403.257 Base-Backbone interact. energy: -1.438 local terms energy: -396.064627 where: bonds (distance) C4'-P energy: -73.404 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -85.466 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -106.747 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1362.173529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.173529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.935025 (E_RNA) where: Base-Base interactions energy: -966.853 where: short stacking energy: -396.390 Base-Backbone interact. energy: -1.074 local terms energy: -400.007405 where: bonds (distance) C4'-P energy: -76.701 bonds (distance) P-C4' energy: -71.841 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -104.862 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1271.305782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.305782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.194692 (E_RNA) where: Base-Base interactions energy: -919.427 where: short stacking energy: -381.562 Base-Backbone interact. energy: -2.591 local terms energy: -358.176261 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -82.443 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -102.953 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1184.106695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.106695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.933136 (E_RNA) where: Base-Base interactions energy: -871.731 where: short stacking energy: -345.102 Base-Backbone interact. energy: -3.440 local terms energy: -324.761888 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -76.176 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: 15.826 (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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1615.286953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.286953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.875764 (E_RNA) where: Base-Base interactions energy: -1141.723 where: short stacking energy: -456.911 Base-Backbone interact. energy: -1.606 local terms energy: -472.546645 where: bonds (distance) C4'-P energy: -93.081 bonds (distance) P-C4' energy: -84.763 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -60.314 tors. eta vs tors. theta energy: -135.143 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: 101 Temperature: 0.950000 Total energy: -1593.333193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.333193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.170972 (E_RNA) where: Base-Base interactions energy: -1133.318 where: short stacking energy: -472.733 Base-Backbone interact. energy: -0.565 local terms energy: -462.287705 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -91.694 flat angles C4'-P-C4' energy: -100.220 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -133.299 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1552.036797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.036797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.354027 (E_RNA) where: Base-Base interactions energy: -1101.791 where: short stacking energy: -453.312 Base-Backbone interact. energy: 2.073 local terms energy: -455.636114 where: bonds (distance) C4'-P energy: -83.979 bonds (distance) P-C4' energy: -81.634 flat angles C4'-P-C4' energy: -90.179 flat angles P-C4'-P energy: -68.058 tors. eta vs tors. theta energy: -131.786 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1469.221003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.221003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.335764 (E_RNA) where: Base-Base interactions energy: -1050.677 where: short stacking energy: -447.220 Base-Backbone interact. energy: -0.823 local terms energy: -418.835072 where: bonds (distance) C4'-P energy: -80.831 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -94.392 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -114.508 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1452.112055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.112055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.279968 (E_RNA) where: Base-Base interactions energy: -1034.374 where: short stacking energy: -435.092 Base-Backbone interact. energy: -1.841 local terms energy: -421.065102 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -84.540 flat angles C4'-P-C4' energy: -94.991 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -115.237 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1410.760781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.760781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.346315 (E_RNA) where: Base-Base interactions energy: -1017.238 where: short stacking energy: -415.198 Base-Backbone interact. energy: -2.020 local terms energy: -393.088443 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -93.037 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -113.848 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1358.143647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.143647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.236776 (E_RNA) where: Base-Base interactions energy: -1000.049 where: short stacking energy: -375.719 Base-Backbone interact. energy: 0.517 local terms energy: -362.704464 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1353.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.799776 (E_RNA) where: Base-Base interactions energy: -989.217 where: short stacking energy: -413.175 Base-Backbone interact. energy: -0.136 local terms energy: -365.447318 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -79.649 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -115.818 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1227.274016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.274016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.237096 (E_RNA) where: Base-Base interactions energy: -888.119 where: short stacking energy: -355.936 Base-Backbone interact. energy: 2.182 local terms energy: -348.300204 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -96.676 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1197.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.908530 (E_RNA) where: Base-Base interactions energy: -879.181 where: short stacking energy: -347.097 Base-Backbone interact. energy: -3.995 local terms energy: -337.732883 where: bonds (distance) C4'-P energy: -84.634 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: 23.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1619.710866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.710866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.999199 (E_RNA) where: Base-Base interactions energy: -1148.737 where: short stacking energy: -463.289 Base-Backbone interact. energy: -2.782 local terms energy: -469.480079 where: bonds (distance) C4'-P energy: -84.368 bonds (distance) P-C4' energy: -84.168 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -136.013 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1581.359444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.359444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.864914 (E_RNA) where: Base-Base interactions energy: -1123.645 where: short stacking energy: -439.870 Base-Backbone interact. energy: 0.274 local terms energy: -458.493704 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -88.621 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -62.364 tors. eta vs tors. theta energy: -123.881 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1541.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.516512 (E_RNA) where: Base-Base interactions energy: -1091.286 where: short stacking energy: -439.161 Base-Backbone interact. energy: -1.787 local terms energy: -454.443737 where: bonds (distance) C4'-P energy: -81.918 bonds (distance) P-C4' energy: -85.517 flat angles C4'-P-C4' energy: -101.538 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -128.292 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1470.672844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.672844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.323654 (E_RNA) where: Base-Base interactions energy: -1059.711 where: short stacking energy: -409.578 Base-Backbone interact. energy: 1.051 local terms energy: -412.663535 where: bonds (distance) C4'-P energy: -78.367 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -88.104 flat angles P-C4'-P energy: -61.473 tors. eta vs tors. theta energy: -106.521 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1475.047658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.047658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.891865 (E_RNA) where: Base-Base interactions energy: -1064.843 where: short stacking energy: -424.087 Base-Backbone interact. energy: -2.779 local terms energy: -409.269892 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -79.906 flat angles C4'-P-C4' energy: -92.037 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -120.264 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1415.758084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.758084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.844517 (E_RNA) where: Base-Base interactions energy: -1017.300 where: short stacking energy: -413.410 Base-Backbone interact. energy: -0.695 local terms energy: -404.849493 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -80.077 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -123.380 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1359.104340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.104340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.115959 (E_RNA) where: Base-Base interactions energy: -972.447 where: short stacking energy: -385.891 Base-Backbone interact. energy: -0.870 local terms energy: -386.798350 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -79.877 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -110.552 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1319.063964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.063964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.154714 (E_RNA) where: Base-Base interactions energy: -959.503 where: short stacking energy: -369.394 Base-Backbone interact. energy: -1.572 local terms energy: -365.079656 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -81.959 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -96.995 Dist. restrs. and SS energy: 7.091 (S_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: 102 Temperature: 1.300000 Total energy: -1268.865153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.865153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.389447 (E_RNA) where: Base-Base interactions energy: -921.594 where: short stacking energy: -364.058 Base-Backbone interact. energy: 1.554 local terms energy: -357.349445 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1203.350850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.885040 (E_RNA) where: Base-Base interactions energy: -890.311 where: short stacking energy: -362.074 Base-Backbone interact. energy: 2.792 local terms energy: -337.365585 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -83.834 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -88.028 Dist. restrs. and SS energy: 21.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1612.036359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.036359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.288453 (E_RNA) where: Base-Base interactions energy: -1163.133 where: short stacking energy: -467.886 Base-Backbone interact. energy: -3.077 local terms energy: -447.078642 where: bonds (distance) C4'-P energy: -84.144 bonds (distance) P-C4' energy: -77.762 flat angles C4'-P-C4' energy: -94.980 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -130.764 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1653.023186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.023186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.634697 (E_RNA) where: Base-Base interactions energy: -1157.614 where: short stacking energy: -458.473 Base-Backbone interact. energy: 0.727 local terms energy: -496.747317 where: bonds (distance) C4'-P energy: -91.944 bonds (distance) P-C4' energy: -96.573 flat angles C4'-P-C4' energy: -104.719 flat angles P-C4'-P energy: -68.439 tors. eta vs tors. theta energy: -135.072 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: 103 Temperature: 1.000000 Total energy: -1538.218176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.218176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.100518 (E_RNA) where: Base-Base interactions energy: -1092.041 where: short stacking energy: -451.910 Base-Backbone interact. energy: 0.497 local terms energy: -450.556911 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -98.472 flat angles P-C4'-P energy: -66.139 tors. eta vs tors. theta energy: -134.583 Dist. restrs. and SS energy: 3.882 (S_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: 103 Temperature: 1.050000 Total energy: -1488.791954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.791954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.998057 (E_RNA) where: Base-Base interactions energy: -1051.937 where: short stacking energy: -436.019 Base-Backbone interact. energy: 3.894 local terms energy: -441.954502 where: bonds (distance) C4'-P energy: -85.450 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -94.189 flat angles P-C4'-P energy: -66.819 tors. eta vs tors. theta energy: -120.747 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1444.489349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.489349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.263304 (E_RNA) where: Base-Base interactions energy: -1028.675 where: short stacking energy: -418.821 Base-Backbone interact. energy: -2.938 local terms energy: -414.649983 where: bonds (distance) C4'-P energy: -79.945 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -92.812 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -112.756 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1398.842518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.842518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.631781 (E_RNA) where: Base-Base interactions energy: -1005.838 where: short stacking energy: -412.723 Base-Backbone interact. energy: -1.071 local terms energy: -394.722809 where: bonds (distance) C4'-P energy: -76.211 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -84.934 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -111.782 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1382.321885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.321885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.441089 (E_RNA) where: Base-Base interactions energy: -984.419 where: short stacking energy: -392.234 Base-Backbone interact. energy: -1.142 local terms energy: -397.879605 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -70.146 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -111.662 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1267.998721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.998721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.948113 (E_RNA) where: Base-Base interactions energy: -935.667 where: short stacking energy: -372.685 Base-Backbone interact. energy: -2.129 local terms energy: -339.151863 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -96.172 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1230.021275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.021275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.357608 (E_RNA) where: Base-Base interactions energy: -886.488 where: short stacking energy: -335.164 Base-Backbone interact. energy: -0.707 local terms energy: -354.162247 where: bonds (distance) C4'-P energy: -71.139 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1188.172416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.172416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.958525 (E_RNA) where: Base-Base interactions energy: -860.656 where: short stacking energy: -336.267 Base-Backbone interact. energy: -1.735 local terms energy: -344.568036 where: bonds (distance) C4'-P energy: -73.299 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -87.678 Dist. restrs. and SS energy: 18.786 (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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1633.242489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.242489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.857240 (E_RNA) where: Base-Base interactions energy: -1145.729 where: short stacking energy: -484.892 Base-Backbone interact. energy: -1.675 local terms energy: -487.453350 where: bonds (distance) C4'-P energy: -88.960 bonds (distance) P-C4' energy: -82.995 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -66.340 tors. eta vs tors. theta energy: -143.155 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1579.459906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.459906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.506897 (E_RNA) where: Base-Base interactions energy: -1126.647 where: short stacking energy: -455.332 Base-Backbone interact. energy: -0.375 local terms energy: -453.484089 where: bonds (distance) C4'-P energy: -86.331 bonds (distance) P-C4' energy: -85.713 flat angles C4'-P-C4' energy: -89.296 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -135.389 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1523.264022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.264022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.010296 (E_RNA) where: Base-Base interactions energy: -1075.597 where: short stacking energy: -435.717 Base-Backbone interact. energy: 0.089 local terms energy: -452.503043 where: bonds (distance) C4'-P energy: -82.158 bonds (distance) P-C4' energy: -90.313 flat angles C4'-P-C4' energy: -95.355 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -128.614 Dist. restrs. and SS energy: 4.746 (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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1467.336929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.336929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.974707 (E_RNA) where: Base-Base interactions energy: -1049.144 where: short stacking energy: -423.947 Base-Backbone interact. energy: 0.767 local terms energy: -419.596808 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -79.263 flat angles C4'-P-C4' energy: -94.258 flat angles P-C4'-P energy: -68.907 tors. eta vs tors. theta energy: -115.400 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1441.153839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.153839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.325984 (E_RNA) where: Base-Base interactions energy: -1050.124 where: short stacking energy: -401.184 Base-Backbone interact. energy: -0.250 local terms energy: -391.951775 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -79.657 flat angles C4'-P-C4' energy: -79.798 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -105.106 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1406.229373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.229373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.095735 (E_RNA) where: Base-Base interactions energy: -995.564 where: short stacking energy: -406.782 Base-Backbone interact. energy: 2.099 local terms energy: -414.630619 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -108.769 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1357.489598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.489598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.871256 (E_RNA) where: Base-Base interactions energy: -988.127 where: short stacking energy: -395.036 Base-Backbone interact. energy: -0.490 local terms energy: -372.254324 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -115.374 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1282.908891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.908891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.136372 (E_RNA) where: Base-Base interactions energy: -928.380 where: short stacking energy: -370.995 Base-Backbone interact. energy: -0.288 local terms energy: -365.467989 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -86.717 flat angles P-C4'-P energy: -52.234 tors. eta vs tors. theta energy: -91.799 Dist. restrs. and SS energy: 11.227 (S_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: 104 Temperature: 1.300000 Total energy: -1242.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.416561 (E_RNA) where: Base-Base interactions energy: -892.166 where: short stacking energy: -358.456 Base-Backbone interact. energy: -0.392 local terms energy: -357.858874 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -75.113 flat angles C4'-P-C4' energy: -79.253 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -89.581 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1163.982341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.982341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.249918 (E_RNA) where: Base-Base interactions energy: -838.461 where: short stacking energy: -347.294 Base-Backbone interact. energy: -2.945 local terms energy: -351.843404 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -52.257 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: 29.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1637.517045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.517045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.554429 (E_RNA) where: Base-Base interactions energy: -1164.611 where: short stacking energy: -473.741 Base-Backbone interact. energy: -1.116 local terms energy: -473.828110 where: bonds (distance) C4'-P energy: -83.141 bonds (distance) P-C4' energy: -94.188 flat angles C4'-P-C4' energy: -98.569 flat angles P-C4'-P energy: -63.760 tors. eta vs tors. theta energy: -134.170 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1567.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.295726 (E_RNA) where: Base-Base interactions energy: -1116.139 where: short stacking energy: -466.680 Base-Backbone interact. energy: -1.665 local terms energy: -450.491167 where: bonds (distance) C4'-P energy: -74.803 bonds (distance) P-C4' energy: -80.163 flat angles C4'-P-C4' energy: -103.656 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -129.125 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1528.685500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.685500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.228901 (E_RNA) where: Base-Base interactions energy: -1083.224 where: short stacking energy: -438.000 Base-Backbone interact. energy: 0.813 local terms energy: -447.818035 where: bonds (distance) C4'-P energy: -71.946 bonds (distance) P-C4' energy: -86.551 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -126.467 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1491.123958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.123958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.527351 (E_RNA) where: Base-Base interactions energy: -1075.291 where: short stacking energy: -438.084 Base-Backbone interact. energy: 0.214 local terms energy: -417.450082 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -69.965 tors. eta vs tors. theta energy: -123.009 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1408.042549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.042549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.382027 (E_RNA) where: Base-Base interactions energy: -1026.795 where: short stacking energy: -405.261 Base-Backbone interact. energy: -3.778 local terms energy: -379.808858 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -82.606 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -101.343 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1386.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.924141 (E_RNA) where: Base-Base interactions energy: -992.872 where: short stacking energy: -405.211 Base-Backbone interact. energy: -2.182 local terms energy: -392.869861 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -81.541 flat angles C4'-P-C4' energy: -82.591 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -106.758 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1396.244685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.244685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.891188 (E_RNA) where: Base-Base interactions energy: -981.234 where: short stacking energy: -409.708 Base-Backbone interact. energy: -0.696 local terms energy: -416.960913 where: bonds (distance) C4'-P energy: -76.719 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -65.334 tors. eta vs tors. theta energy: -117.802 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1279.871293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.871293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.945283 (E_RNA) where: Base-Base interactions energy: -915.900 where: short stacking energy: -369.298 Base-Backbone interact. energy: -0.802 local terms energy: -370.243237 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -82.815 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1203.836694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.836694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.484490 (E_RNA) where: Base-Base interactions energy: -891.583 where: short stacking energy: -347.479 Base-Backbone interact. energy: -0.471 local terms energy: -318.430200 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -86.068 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1169.235635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.235635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.803670 (E_RNA) where: Base-Base interactions energy: -858.354 where: short stacking energy: -317.461 Base-Backbone interact. energy: 4.374 local terms energy: -329.824017 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 14.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1632.413052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.180251 (E_RNA) where: Base-Base interactions energy: -1151.975 where: short stacking energy: -470.495 Base-Backbone interact. energy: -4.703 local terms energy: -477.501615 where: bonds (distance) C4'-P energy: -82.872 bonds (distance) P-C4' energy: -85.897 flat angles C4'-P-C4' energy: -105.435 flat angles P-C4'-P energy: -67.279 tors. eta vs tors. theta energy: -136.018 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1572.199407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.199407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.844844 (E_RNA) where: Base-Base interactions energy: -1136.371 where: short stacking energy: -482.632 Base-Backbone interact. energy: 2.190 local terms energy: -448.663269 where: bonds (distance) C4'-P energy: -78.562 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -60.895 tors. eta vs tors. theta energy: -139.097 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1532.967937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.967937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.374336 (E_RNA) where: Base-Base interactions energy: -1081.030 where: short stacking energy: -439.647 Base-Backbone interact. energy: -1.405 local terms energy: -451.938905 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -59.610 tors. eta vs tors. theta energy: -129.559 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1499.865468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.200451 (E_RNA) where: Base-Base interactions energy: -1061.078 where: short stacking energy: -426.335 Base-Backbone interact. energy: -0.844 local terms energy: -439.278123 where: bonds (distance) C4'-P energy: -74.578 bonds (distance) P-C4' energy: -83.548 flat angles C4'-P-C4' energy: -94.556 flat angles P-C4'-P energy: -66.211 tors. eta vs tors. theta energy: -120.385 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1416.634045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.634045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.362068 (E_RNA) where: Base-Base interactions energy: -993.122 where: short stacking energy: -400.706 Base-Backbone interact. energy: -0.708 local terms energy: -427.531389 where: bonds (distance) C4'-P energy: -85.476 bonds (distance) P-C4' energy: -86.722 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -107.596 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1453.509640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.509640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.604382 (E_RNA) where: Base-Base interactions energy: -1019.021 where: short stacking energy: -427.476 Base-Backbone interact. energy: -2.522 local terms energy: -433.060599 where: bonds (distance) C4'-P energy: -77.694 bonds (distance) P-C4' energy: -85.777 flat angles C4'-P-C4' energy: -84.734 flat angles P-C4'-P energy: -64.987 tors. eta vs tors. theta energy: -119.868 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1365.681995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.681995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.608646 (E_RNA) where: Base-Base interactions energy: -958.838 where: short stacking energy: -391.174 Base-Backbone interact. energy: -1.492 local terms energy: -408.278597 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -95.495 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -117.105 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1287.407533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.407533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.874757 (E_RNA) where: Base-Base interactions energy: -948.275 where: short stacking energy: -361.390 Base-Backbone interact. energy: 3.429 local terms energy: -346.028490 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -86.020 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -94.996 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1208.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.830455 (E_RNA) where: Base-Base interactions energy: -861.743 where: short stacking energy: -356.105 Base-Backbone interact. energy: -2.035 local terms energy: -351.052633 where: bonds (distance) C4'-P energy: -74.351 bonds (distance) P-C4' energy: -75.026 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -87.032 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1183.562347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.562347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.304559 (E_RNA) where: Base-Base interactions energy: -857.767 where: short stacking energy: -322.717 Base-Backbone interact. energy: -0.870 local terms energy: -351.667734 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -85.694 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 26.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1642.910514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.910514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.407912 (E_RNA) where: Base-Base interactions energy: -1154.206 where: short stacking energy: -471.004 Base-Backbone interact. energy: -0.755 local terms energy: -488.447318 where: bonds (distance) C4'-P energy: -94.232 bonds (distance) P-C4' energy: -91.871 flat angles C4'-P-C4' energy: -103.084 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -135.939 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: 107 Temperature: 0.950000 Total energy: -1574.128864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.128864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.130586 (E_RNA) where: Base-Base interactions energy: -1128.933 where: short stacking energy: -460.781 Base-Backbone interact. energy: -1.387 local terms energy: -450.810373 where: bonds (distance) C4'-P energy: -81.686 bonds (distance) P-C4' energy: -70.196 flat angles C4'-P-C4' energy: -97.814 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -131.027 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1587.816677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.816677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.553588 (E_RNA) where: Base-Base interactions energy: -1144.818 where: short stacking energy: -443.147 Base-Backbone interact. energy: -1.472 local terms energy: -442.263564 where: bonds (distance) C4'-P energy: -76.418 bonds (distance) P-C4' energy: -82.992 flat angles C4'-P-C4' energy: -100.910 flat angles P-C4'-P energy: -61.756 tors. eta vs tors. theta energy: -120.187 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1526.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.619381 (E_RNA) where: Base-Base interactions energy: -1090.898 where: short stacking energy: -453.655 Base-Backbone interact. energy: -1.778 local terms energy: -434.943712 where: bonds (distance) C4'-P energy: -73.231 bonds (distance) P-C4' energy: -82.057 flat angles C4'-P-C4' energy: -99.899 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -127.447 Dist. restrs. and SS energy: 1.415 (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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1387.859851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.859851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.790079 (E_RNA) where: Base-Base interactions energy: -1008.689 where: short stacking energy: -394.443 Base-Backbone interact. energy: -0.773 local terms energy: -384.327932 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -62.434 tors. eta vs tors. theta energy: -97.690 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1396.189194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.189194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.727329 (E_RNA) where: Base-Base interactions energy: -1008.392 where: short stacking energy: -410.628 Base-Backbone interact. energy: 2.687 local terms energy: -393.022533 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -86.044 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1384.857137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.857137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.271291 (E_RNA) where: Base-Base interactions energy: -997.406 where: short stacking energy: -409.038 Base-Backbone interact. energy: -1.186 local terms energy: -390.680043 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -80.684 flat angles C4'-P-C4' energy: -74.282 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1250.113652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.113652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.838469 (E_RNA) where: Base-Base interactions energy: -909.298 where: short stacking energy: -370.846 Base-Backbone interact. energy: -1.370 local terms energy: -345.170696 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -95.612 Dist. restrs. and SS energy: 5.725 (S_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: 107 Temperature: 1.300000 Total energy: -1254.962853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.962853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.517127 (E_RNA) where: Base-Base interactions energy: -910.440 where: short stacking energy: -349.100 Base-Backbone interact. energy: -2.017 local terms energy: -345.059619 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -67.079 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -45.292 tors. eta vs tors. theta energy: -92.755 Dist. restrs. and SS energy: 2.554 (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: 107 Temperature: 1.350000 Total energy: -1155.788514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.788514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.610604 (E_RNA) where: Base-Base interactions energy: -846.439 where: short stacking energy: -333.981 Base-Backbone interact. energy: -2.138 local terms energy: -324.034560 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: 16.822 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1620.817539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.817539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.307308 (E_RNA) where: Base-Base interactions energy: -1160.800 where: short stacking energy: -471.693 Base-Backbone interact. energy: 2.273 local terms energy: -462.780507 where: bonds (distance) C4'-P energy: -76.948 bonds (distance) P-C4' energy: -79.904 flat angles C4'-P-C4' energy: -99.094 flat angles P-C4'-P energy: -66.150 tors. eta vs tors. theta energy: -140.685 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1604.643655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.643655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.473050 (E_RNA) where: Base-Base interactions energy: -1153.757 where: short stacking energy: -471.418 Base-Backbone interact. energy: -0.798 local terms energy: -450.917756 where: bonds (distance) C4'-P energy: -74.509 bonds (distance) P-C4' energy: -79.442 flat angles C4'-P-C4' energy: -92.027 flat angles P-C4'-P energy: -68.893 tors. eta vs tors. theta energy: -136.046 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1543.810957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.810957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.500211 (E_RNA) where: Base-Base interactions energy: -1108.734 where: short stacking energy: -438.313 Base-Backbone interact. energy: 0.554 local terms energy: -436.320736 where: bonds (distance) C4'-P energy: -78.464 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -98.091 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -115.737 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1515.446271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.446271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.249333 (E_RNA) where: Base-Base interactions energy: -1069.780 where: short stacking energy: -418.211 Base-Backbone interact. energy: 2.760 local terms energy: -449.229918 where: bonds (distance) C4'-P energy: -79.586 bonds (distance) P-C4' energy: -83.129 flat angles C4'-P-C4' energy: -95.751 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -130.672 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1466.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.403721 (E_RNA) where: Base-Base interactions energy: -1057.139 where: short stacking energy: -425.228 Base-Backbone interact. energy: -1.047 local terms energy: -408.218099 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -88.377 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -113.246 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1379.919267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.919267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.738529 (E_RNA) where: Base-Base interactions energy: -985.374 where: short stacking energy: -395.658 Base-Backbone interact. energy: -0.323 local terms energy: -396.041456 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -105.083 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1335.569500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.569500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.563808 (E_RNA) where: Base-Base interactions energy: -949.321 where: short stacking energy: -401.178 Base-Backbone interact. energy: 2.807 local terms energy: -397.049582 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -82.373 flat angles C4'-P-C4' energy: -84.856 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -108.915 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1313.240321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.240321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.706669 (E_RNA) where: Base-Base interactions energy: -954.917 where: short stacking energy: -361.078 Base-Backbone interact. energy: 0.324 local terms energy: -368.114560 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -76.292 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -55.200 tors. eta vs tors. theta energy: -104.402 Dist. restrs. and SS energy: 9.466 (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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1233.624630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.624630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.014512 (E_RNA) where: Base-Base interactions energy: -878.450 where: short stacking energy: -362.220 Base-Backbone interact. energy: -0.947 local terms energy: -368.617119 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -97.486 Dist. restrs. and SS energy: 14.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1186.365369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.365369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.524524 (E_RNA) where: Base-Base interactions energy: -867.685 where: short stacking energy: -366.948 Base-Backbone interact. energy: -0.715 local terms energy: -335.124829 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: 17.159 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1635.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.565665 (E_RNA) where: Base-Base interactions energy: -1156.685 where: short stacking energy: -483.904 Base-Backbone interact. energy: -0.843 local terms energy: -479.037911 where: bonds (distance) C4'-P energy: -89.373 bonds (distance) P-C4' energy: -80.803 flat angles C4'-P-C4' energy: -104.222 flat angles P-C4'-P energy: -67.062 tors. eta vs tors. theta energy: -137.578 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1597.520124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.520124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.872241 (E_RNA) where: Base-Base interactions energy: -1145.556 where: short stacking energy: -464.401 Base-Backbone interact. energy: 0.223 local terms energy: -453.539101 where: bonds (distance) C4'-P energy: -85.660 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -96.717 flat angles P-C4'-P energy: -67.015 tors. eta vs tors. theta energy: -132.514 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1543.902406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.902406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.793795 (E_RNA) where: Base-Base interactions energy: -1108.720 where: short stacking energy: -453.258 Base-Backbone interact. energy: -0.818 local terms energy: -435.255275 where: bonds (distance) C4'-P energy: -85.611 bonds (distance) P-C4' energy: -84.292 flat angles C4'-P-C4' energy: -93.951 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -113.322 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1537.995532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.995532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.701779 (E_RNA) where: Base-Base interactions energy: -1099.813 where: short stacking energy: -449.426 Base-Backbone interact. energy: -0.020 local terms energy: -439.868711 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -124.143 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1429.591955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.591955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.645670 (E_RNA) where: Base-Base interactions energy: -1013.650 where: short stacking energy: -408.916 Base-Backbone interact. energy: -1.933 local terms energy: -415.062797 where: bonds (distance) C4'-P energy: -76.432 bonds (distance) P-C4' energy: -81.183 flat angles C4'-P-C4' energy: -82.649 flat angles P-C4'-P energy: -58.620 tors. eta vs tors. theta energy: -116.179 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1388.996417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.621046 (E_RNA) where: Base-Base interactions energy: -1004.524 where: short stacking energy: -404.163 Base-Backbone interact. energy: -1.950 local terms energy: -384.147406 where: bonds (distance) C4'-P energy: -70.033 bonds (distance) P-C4' energy: -80.873 flat angles C4'-P-C4' energy: -85.229 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: 1.625 (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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1310.648534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.648534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.380659 (E_RNA) where: Base-Base interactions energy: -950.859 where: short stacking energy: -371.045 Base-Backbone interact. energy: 0.727 local terms energy: -361.248694 where: bonds (distance) C4'-P energy: -73.528 bonds (distance) P-C4' energy: -74.251 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -97.567 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1311.496067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.496067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.061156 (E_RNA) where: Base-Base interactions energy: -943.922 where: short stacking energy: -385.776 Base-Backbone interact. energy: -1.302 local terms energy: -375.836506 where: bonds (distance) C4'-P energy: -73.444 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -103.844 Dist. restrs. and SS energy: 9.565 (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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1262.441114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.441114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.974215 (E_RNA) where: Base-Base interactions energy: -918.873 where: short stacking energy: -378.530 Base-Backbone interact. energy: -2.795 local terms energy: -354.306336 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -94.991 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1186.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.676615 (E_RNA) where: Base-Base interactions energy: -858.058 where: short stacking energy: -334.301 Base-Backbone interact. energy: 1.707 local terms energy: -347.325638 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -86.318 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: 17.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1611.494630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.494630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.619989 (E_RNA) where: Base-Base interactions energy: -1142.741 where: short stacking energy: -474.201 Base-Backbone interact. energy: -1.895 local terms energy: -468.983585 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -92.366 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -132.082 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1592.709408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.709408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.085308 (E_RNA) where: Base-Base interactions energy: -1124.343 where: short stacking energy: -461.378 Base-Backbone interact. energy: -1.075 local terms energy: -468.667272 where: bonds (distance) C4'-P energy: -91.480 bonds (distance) P-C4' energy: -80.360 flat angles C4'-P-C4' energy: -95.834 flat angles P-C4'-P energy: -66.166 tors. eta vs tors. theta energy: -134.827 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1545.962991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.962991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.522250 (E_RNA) where: Base-Base interactions energy: -1114.296 where: short stacking energy: -453.491 Base-Backbone interact. energy: 0.369 local terms energy: -432.595414 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -81.053 flat angles C4'-P-C4' energy: -92.219 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -126.674 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1475.163934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.163934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.653391 (E_RNA) where: Base-Base interactions energy: -1062.569 where: short stacking energy: -422.047 Base-Backbone interact. energy: 0.944 local terms energy: -415.027948 where: bonds (distance) C4'-P energy: -78.511 bonds (distance) P-C4' energy: -87.763 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -110.054 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1441.431563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.431563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.185682 (E_RNA) where: Base-Base interactions energy: -1035.841 where: short stacking energy: -420.271 Base-Backbone interact. energy: -1.263 local terms energy: -407.081606 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -81.263 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -60.332 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 2.754 (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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1325.927628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.927628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.029857 (E_RNA) where: Base-Base interactions energy: -938.946 where: short stacking energy: -373.866 Base-Backbone interact. energy: -2.449 local terms energy: -392.634900 where: bonds (distance) C4'-P energy: -82.544 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1369.283244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.283244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.455732 (E_RNA) where: Base-Base interactions energy: -966.840 where: short stacking energy: -416.423 Base-Backbone interact. energy: -2.723 local terms energy: -408.892343 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -62.348 tors. eta vs tors. theta energy: -114.878 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1267.764386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.764386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.858711 (E_RNA) where: Base-Base interactions energy: -897.641 where: short stacking energy: -384.553 Base-Backbone interact. energy: 1.038 local terms energy: -382.256128 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -103.707 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1223.513314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.513314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.599351 (E_RNA) where: Base-Base interactions energy: -892.255 where: short stacking energy: -342.405 Base-Backbone interact. energy: -0.969 local terms energy: -347.374763 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -77.241 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: 17.086 (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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1224.324293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.324293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.172510 (E_RNA) where: Base-Base interactions energy: -898.000 where: short stacking energy: -345.171 Base-Backbone interact. energy: -1.254 local terms energy: -334.918815 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -96.937 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1643.711184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.711184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.560875 (E_RNA) where: Base-Base interactions energy: -1173.113 where: short stacking energy: -468.665 Base-Backbone interact. energy: -1.090 local terms energy: -470.357384 where: bonds (distance) C4'-P energy: -86.054 bonds (distance) P-C4' energy: -78.811 flat angles C4'-P-C4' energy: -95.861 flat angles P-C4'-P energy: -77.421 tors. eta vs tors. theta energy: -132.210 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1604.713505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.713505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.627668 (E_RNA) where: Base-Base interactions energy: -1149.024 where: short stacking energy: -477.137 Base-Backbone interact. energy: -1.441 local terms energy: -455.163385 where: bonds (distance) C4'-P energy: -75.139 bonds (distance) P-C4' energy: -82.989 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -64.269 tors. eta vs tors. theta energy: -130.967 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1523.014163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.014163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.240097 (E_RNA) where: Base-Base interactions energy: -1089.953 where: short stacking energy: -444.844 Base-Backbone interact. energy: -3.100 local terms energy: -432.187864 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -91.236 flat angles P-C4'-P energy: -65.334 tors. eta vs tors. theta energy: -125.568 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1531.191568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.191568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.067789 (E_RNA) where: Base-Base interactions energy: -1102.300 where: short stacking energy: -475.308 Base-Backbone interact. energy: -0.345 local terms energy: -429.423008 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -101.417 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -130.059 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1471.690753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.690753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.347078 (E_RNA) where: Base-Base interactions energy: -1045.010 where: short stacking energy: -437.512 Base-Backbone interact. energy: -1.396 local terms energy: -426.940947 where: bonds (distance) C4'-P energy: -81.850 bonds (distance) P-C4' energy: -79.352 flat angles C4'-P-C4' energy: -93.211 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -118.188 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1412.935999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.935999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.174033 (E_RNA) where: Base-Base interactions energy: -1007.509 where: short stacking energy: -404.570 Base-Backbone interact. energy: -2.190 local terms energy: -404.475290 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -91.296 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -113.421 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1336.943355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.943355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.788854 (E_RNA) where: Base-Base interactions energy: -968.264 where: short stacking energy: -357.988 Base-Backbone interact. energy: -0.277 local terms energy: -370.248030 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -79.240 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -88.812 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1229.535341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.535341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.297443 (E_RNA) where: Base-Base interactions energy: -889.330 where: short stacking energy: -331.606 Base-Backbone interact. energy: 5.806 local terms energy: -358.773412 where: bonds (distance) C4'-P energy: -76.772 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -85.995 Dist. restrs. and SS energy: 12.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1246.365864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.365864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.739329 (E_RNA) where: Base-Base interactions energy: -900.280 where: short stacking energy: -375.077 Base-Backbone interact. energy: 2.316 local terms energy: -353.775199 where: bonds (distance) C4'-P energy: -68.735 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -51.851 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: 5.373 (S_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: 111 Temperature: 1.350000 Total energy: -1174.808797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.808797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.262733 (E_RNA) where: Base-Base interactions energy: -853.766 where: short stacking energy: -326.498 Base-Backbone interact. energy: 1.955 local terms energy: -332.452711 where: bonds (distance) C4'-P energy: -72.423 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1625.859061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.859061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.540928 (E_RNA) where: Base-Base interactions energy: -1174.534 where: short stacking energy: -480.479 Base-Backbone interact. energy: -2.607 local terms energy: -450.400199 where: bonds (distance) C4'-P energy: -85.454 bonds (distance) P-C4' energy: -76.109 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -63.529 tors. eta vs tors. theta energy: -132.988 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1587.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.330408 (E_RNA) where: Base-Base interactions energy: -1139.472 where: short stacking energy: -471.852 Base-Backbone interact. energy: -1.294 local terms energy: -447.564873 where: bonds (distance) C4'-P energy: -73.161 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -139.720 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1550.756905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.756905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.866282 (E_RNA) where: Base-Base interactions energy: -1102.280 where: short stacking energy: -464.143 Base-Backbone interact. energy: -0.724 local terms energy: -449.862215 where: bonds (distance) C4'-P energy: -83.746 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -99.313 flat angles P-C4'-P energy: -65.626 tors. eta vs tors. theta energy: -133.091 Dist. restrs. and SS energy: 2.109 (S_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: 112 Temperature: 1.050000 Total energy: -1507.592585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.888608 (E_RNA) where: Base-Base interactions energy: -1071.548 where: short stacking energy: -445.912 Base-Backbone interact. energy: -1.658 local terms energy: -435.682508 where: bonds (distance) C4'-P energy: -86.294 bonds (distance) P-C4' energy: -77.598 flat angles C4'-P-C4' energy: -88.258 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -123.724 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1426.139719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.139719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.513014 (E_RNA) where: Base-Base interactions energy: -1027.438 where: short stacking energy: -432.853 Base-Backbone interact. energy: -1.418 local terms energy: -399.656597 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -86.320 flat angles P-C4'-P energy: -61.720 tors. eta vs tors. theta energy: -114.599 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1446.612935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.612935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.418891 (E_RNA) where: Base-Base interactions energy: -1048.458 where: short stacking energy: -415.986 Base-Backbone interact. energy: 0.549 local terms energy: -400.509678 where: bonds (distance) C4'-P energy: -80.089 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -80.262 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -116.257 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1279.812527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.812527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.507072 (E_RNA) where: Base-Base interactions energy: -934.153 where: short stacking energy: -377.469 Base-Backbone interact. energy: 2.156 local terms energy: -351.510667 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -81.273 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -89.764 Dist. restrs. and SS energy: 3.695 (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: 112 Temperature: 1.250000 Total energy: -1222.016239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.016239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.121615 (E_RNA) where: Base-Base interactions energy: -912.559 where: short stacking energy: -343.726 Base-Backbone interact. energy: -0.386 local terms energy: -327.176410 where: bonds (distance) C4'-P energy: -72.993 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: 18.105 (S_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: 112 Temperature: 1.300000 Total energy: -1222.425358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.425358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.931205 (E_RNA) where: Base-Base interactions energy: -882.510 where: short stacking energy: -341.111 Base-Backbone interact. energy: -3.134 local terms energy: -339.286721 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -81.872 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -91.912 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1199.315989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.377569 (E_RNA) where: Base-Base interactions energy: -892.924 where: short stacking energy: -350.489 Base-Backbone interact. energy: 4.964 local terms energy: -323.417754 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -82.785 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1608.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.281366 (E_RNA) where: Base-Base interactions energy: -1145.347 where: short stacking energy: -447.725 Base-Backbone interact. energy: -1.576 local terms energy: -462.358606 where: bonds (distance) C4'-P energy: -86.215 bonds (distance) P-C4' energy: -88.007 flat angles C4'-P-C4' energy: -100.468 flat angles P-C4'-P energy: -61.083 tors. eta vs tors. theta energy: -126.585 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1589.270361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.270361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.752408 (E_RNA) where: Base-Base interactions energy: -1134.213 where: short stacking energy: -474.127 Base-Backbone interact. energy: -1.915 local terms energy: -453.624511 where: bonds (distance) C4'-P energy: -73.562 bonds (distance) P-C4' energy: -81.262 flat angles C4'-P-C4' energy: -91.663 flat angles P-C4'-P energy: -67.119 tors. eta vs tors. theta energy: -140.019 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1548.321032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.321032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.196729 (E_RNA) where: Base-Base interactions energy: -1094.664 where: short stacking energy: -451.262 Base-Backbone interact. energy: -1.552 local terms energy: -453.980874 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -72.597 tors. eta vs tors. theta energy: -127.041 Dist. restrs. and SS energy: 1.876 (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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1494.543124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.543124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.800525 (E_RNA) where: Base-Base interactions energy: -1064.345 where: short stacking energy: -439.188 Base-Backbone interact. energy: -1.665 local terms energy: -429.791180 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -81.188 flat angles C4'-P-C4' energy: -91.795 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -123.893 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1461.620982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.620982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.188056 (E_RNA) where: Base-Base interactions energy: -1055.734 where: short stacking energy: -421.414 Base-Backbone interact. energy: -0.862 local terms energy: -411.592084 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -87.888 flat angles C4'-P-C4' energy: -93.043 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -120.486 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1469.599295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.599295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.397372 (E_RNA) where: Base-Base interactions energy: -1048.112 where: short stacking energy: -430.683 Base-Backbone interact. energy: 0.799 local terms energy: -424.085008 where: bonds (distance) C4'-P energy: -82.331 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -121.757 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1350.595718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.595718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.691283 (E_RNA) where: Base-Base interactions energy: -967.946 where: short stacking energy: -397.795 Base-Backbone interact. energy: -1.661 local terms energy: -383.084241 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -100.672 Dist. restrs. and SS energy: 2.096 (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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1318.219284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.219284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.140910 (E_RNA) where: Base-Base interactions energy: -961.017 where: short stacking energy: -372.197 Base-Backbone interact. energy: -1.390 local terms energy: -362.733842 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -108.152 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1202.095553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.095553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.202813 (E_RNA) where: Base-Base interactions energy: -875.598 where: short stacking energy: -358.703 Base-Backbone interact. energy: 0.819 local terms energy: -339.424598 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -76.216 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -84.276 Dist. restrs. and SS energy: 12.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1205.332358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.332358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.907710 (E_RNA) where: Base-Base interactions energy: -847.783 where: short stacking energy: -335.521 Base-Backbone interact. energy: -2.139 local terms energy: -363.986078 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -78.407 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -91.408 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1640.566697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.566697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.411255 (E_RNA) where: Base-Base interactions energy: -1168.246 where: short stacking energy: -468.988 Base-Backbone interact. energy: -2.035 local terms energy: -471.130399 where: bonds (distance) C4'-P energy: -80.540 bonds (distance) P-C4' energy: -94.363 flat angles C4'-P-C4' energy: -90.497 flat angles P-C4'-P energy: -71.225 tors. eta vs tors. theta energy: -134.505 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1579.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.643864 (E_RNA) where: Base-Base interactions energy: -1128.543 where: short stacking energy: -459.803 Base-Backbone interact. energy: 0.174 local terms energy: -452.275333 where: bonds (distance) C4'-P energy: -83.218 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -99.778 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -135.346 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1517.234861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.234861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.028548 (E_RNA) where: Base-Base interactions energy: -1067.471 where: short stacking energy: -431.960 Base-Backbone interact. energy: -0.172 local terms energy: -450.386086 where: bonds (distance) C4'-P energy: -91.785 bonds (distance) P-C4' energy: -81.626 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -123.155 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1514.164514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.164514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.633540 (E_RNA) where: Base-Base interactions energy: -1067.282 where: short stacking energy: -455.634 Base-Backbone interact. energy: 0.624 local terms energy: -448.975177 where: bonds (distance) C4'-P energy: -82.600 bonds (distance) P-C4' energy: -83.475 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -69.355 tors. eta vs tors. theta energy: -125.380 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1444.615711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.672349 (E_RNA) where: Base-Base interactions energy: -1034.216 where: short stacking energy: -425.657 Base-Backbone interact. energy: -1.703 local terms energy: -413.753815 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -77.163 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1385.784905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.784905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.095307 (E_RNA) where: Base-Base interactions energy: -1009.829 where: short stacking energy: -406.165 Base-Backbone interact. energy: -0.772 local terms energy: -381.493975 where: bonds (distance) C4'-P energy: -78.390 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -64.321 tors. eta vs tors. theta energy: -104.610 Dist. restrs. and SS energy: 6.310 (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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1414.037797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.037797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.209648 (E_RNA) where: Base-Base interactions energy: -1019.027 where: short stacking energy: -418.008 Base-Backbone interact. energy: -2.488 local terms energy: -394.694265 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -91.261 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -114.670 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1307.012925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.012925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.477661 (E_RNA) where: Base-Base interactions energy: -941.857 where: short stacking energy: -391.005 Base-Backbone interact. energy: -1.697 local terms energy: -366.923740 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -73.304 flat angles C4'-P-C4' energy: -89.068 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -106.144 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1253.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.748663 (E_RNA) where: Base-Base interactions energy: -923.144 where: short stacking energy: -356.448 Base-Backbone interact. energy: 6.920 local terms energy: -342.524475 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -84.267 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1154.335598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.335598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.868329 (E_RNA) where: Base-Base interactions energy: -829.758 where: short stacking energy: -336.194 Base-Backbone interact. energy: -1.275 local terms energy: -339.835394 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -63.623 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: 16.533 (S_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: 115 Temperature: 0.900000 Total energy: -1610.713714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.713714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.033410 (E_RNA) where: Base-Base interactions energy: -1154.479 where: short stacking energy: -456.796 Base-Backbone interact. energy: -1.931 local terms energy: -455.624270 where: bonds (distance) C4'-P energy: -82.558 bonds (distance) P-C4' energy: -87.314 flat angles C4'-P-C4' energy: -95.433 flat angles P-C4'-P energy: -65.240 tors. eta vs tors. theta energy: -125.079 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1598.585274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.052942 (E_RNA) where: Base-Base interactions energy: -1144.199 where: short stacking energy: -462.739 Base-Backbone interact. energy: -0.245 local terms energy: -454.608827 where: bonds (distance) C4'-P energy: -85.798 bonds (distance) P-C4' energy: -80.059 flat angles C4'-P-C4' energy: -89.829 flat angles P-C4'-P energy: -63.999 tors. eta vs tors. theta energy: -134.924 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: 115 Temperature: 1.000000 Total energy: -1550.445050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.445050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.185197 (E_RNA) where: Base-Base interactions energy: -1111.918 where: short stacking energy: -442.265 Base-Backbone interact. energy: -1.296 local terms energy: -437.971473 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -88.914 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -123.980 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1493.467595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.467595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.293544 (E_RNA) where: Base-Base interactions energy: -1049.435 where: short stacking energy: -421.455 Base-Backbone interact. energy: -2.605 local terms energy: -445.253204 where: bonds (distance) C4'-P energy: -81.209 bonds (distance) P-C4' energy: -84.945 flat angles C4'-P-C4' energy: -91.696 flat angles P-C4'-P energy: -68.639 tors. eta vs tors. theta energy: -118.764 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1460.255134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.255134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.788852 (E_RNA) where: Base-Base interactions energy: -1064.883 where: short stacking energy: -404.181 Base-Backbone interact. energy: 0.578 local terms energy: -397.484079 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -102.216 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1414.110856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.110856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.705787 (E_RNA) where: Base-Base interactions energy: -1015.136 where: short stacking energy: -425.852 Base-Backbone interact. energy: -1.233 local terms energy: -401.336882 where: bonds (distance) C4'-P energy: -75.402 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -110.623 Dist. restrs. and SS energy: 3.595 (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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1371.909619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.909619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.691915 (E_RNA) where: Base-Base interactions energy: -998.635 where: short stacking energy: -395.733 Base-Backbone interact. energy: 0.433 local terms energy: -375.489444 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -103.396 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1305.760580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.760580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.274471 (E_RNA) where: Base-Base interactions energy: -915.653 where: short stacking energy: -365.465 Base-Backbone interact. energy: -1.339 local terms energy: -390.283009 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -73.677 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -56.844 tors. eta vs tors. theta energy: -97.333 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1224.356637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.356637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.308536 (E_RNA) where: Base-Base interactions energy: -871.699 where: short stacking energy: -352.492 Base-Backbone interact. energy: -2.473 local terms energy: -364.136360 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -77.008 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1158.131189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.131189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.153408 (E_RNA) where: Base-Base interactions energy: -862.988 where: short stacking energy: -333.578 Base-Backbone interact. energy: -1.058 local terms energy: -307.107081 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: 13.022 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1612.489580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.489580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.154858 (E_RNA) where: Base-Base interactions energy: -1153.141 where: short stacking energy: -450.098 Base-Backbone interact. energy: -1.135 local terms energy: -459.878452 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -86.318 flat angles C4'-P-C4' energy: -92.525 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -132.640 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1587.081664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.081664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.734573 (E_RNA) where: Base-Base interactions energy: -1128.046 where: short stacking energy: -470.358 Base-Backbone interact. energy: -1.542 local terms energy: -459.146298 where: bonds (distance) C4'-P energy: -88.231 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -98.742 flat angles P-C4'-P energy: -69.002 tors. eta vs tors. theta energy: -134.268 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1518.482151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.482151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.759702 (E_RNA) where: Base-Base interactions energy: -1067.881 where: short stacking energy: -427.785 Base-Backbone interact. energy: -1.575 local terms energy: -450.303458 where: bonds (distance) C4'-P energy: -85.939 bonds (distance) P-C4' energy: -84.340 flat angles C4'-P-C4' energy: -85.359 flat angles P-C4'-P energy: -65.686 tors. eta vs tors. theta energy: -128.979 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1516.862471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.862471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.664713 (E_RNA) where: Base-Base interactions energy: -1069.049 where: short stacking energy: -427.199 Base-Backbone interact. energy: -1.595 local terms energy: -449.020878 where: bonds (distance) C4'-P energy: -82.019 bonds (distance) P-C4' energy: -75.069 flat angles C4'-P-C4' energy: -98.016 flat angles P-C4'-P energy: -67.620 tors. eta vs tors. theta energy: -126.297 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1500.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.371428 (E_RNA) where: Base-Base interactions energy: -1070.323 where: short stacking energy: -445.127 Base-Backbone interact. energy: -1.696 local terms energy: -437.351960 where: bonds (distance) C4'-P energy: -65.918 bonds (distance) P-C4' energy: -78.933 flat angles C4'-P-C4' energy: -100.245 flat angles P-C4'-P energy: -66.912 tors. eta vs tors. theta energy: -125.344 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1434.275765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.275765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.708554 (E_RNA) where: Base-Base interactions energy: -1029.895 where: short stacking energy: -426.933 Base-Backbone interact. energy: 4.611 local terms energy: -411.423874 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -81.128 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -60.409 tors. eta vs tors. theta energy: -128.557 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1345.673986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.673986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.895492 (E_RNA) where: Base-Base interactions energy: -970.345 where: short stacking energy: -372.729 Base-Backbone interact. energy: -2.787 local terms energy: -376.764013 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -100.365 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1272.747594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.747594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.010375 (E_RNA) where: Base-Base interactions energy: -903.922 where: short stacking energy: -373.416 Base-Backbone interact. energy: 0.091 local terms energy: -373.179577 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -77.146 flat angles C4'-P-C4' energy: -83.395 flat angles P-C4'-P energy: -50.167 tors. eta vs tors. theta energy: -92.108 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1244.528025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.528025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.487039 (E_RNA) where: Base-Base interactions energy: -884.829 where: short stacking energy: -361.472 Base-Backbone interact. energy: -1.486 local terms energy: -366.172273 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -67.716 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -98.272 Dist. restrs. and SS energy: 7.959 (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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1156.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.747965 (E_RNA) where: Base-Base interactions energy: -858.106 where: short stacking energy: -350.098 Base-Backbone interact. energy: -2.652 local terms energy: -304.990644 where: bonds (distance) C4'-P energy: -67.489 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -76.590 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1633.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.312283 (E_RNA) where: Base-Base interactions energy: -1147.859 where: short stacking energy: -464.815 Base-Backbone interact. energy: -0.988 local terms energy: -485.465747 where: bonds (distance) C4'-P energy: -89.807 bonds (distance) P-C4' energy: -89.943 flat angles C4'-P-C4' energy: -97.613 flat angles P-C4'-P energy: -79.831 tors. eta vs tors. theta energy: -128.272 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: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1592.041831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.041831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.895865 (E_RNA) where: Base-Base interactions energy: -1127.995 where: short stacking energy: -473.573 Base-Backbone interact. energy: -0.454 local terms energy: -464.447419 where: bonds (distance) C4'-P energy: -81.636 bonds (distance) P-C4' energy: -86.169 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -69.962 tors. eta vs tors. theta energy: -134.077 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1537.409386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.409386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.269274 (E_RNA) where: Base-Base interactions energy: -1118.835 where: short stacking energy: -452.317 Base-Backbone interact. energy: 1.932 local terms energy: -421.366263 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -83.755 flat angles C4'-P-C4' energy: -93.211 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -126.029 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1506.700909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.700909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.009088 (E_RNA) where: Base-Base interactions energy: -1076.798 where: short stacking energy: -449.790 Base-Backbone interact. energy: -1.026 local terms energy: -430.185843 where: bonds (distance) C4'-P energy: -77.614 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -95.137 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -134.101 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1486.852034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.852034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.159526 (E_RNA) where: Base-Base interactions energy: -1061.458 where: short stacking energy: -439.433 Base-Backbone interact. energy: -1.203 local terms energy: -425.499235 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -95.703 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -124.658 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1449.604287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.604287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.251068 (E_RNA) where: Base-Base interactions energy: -1036.844 where: short stacking energy: -426.684 Base-Backbone interact. energy: -0.630 local terms energy: -414.776968 where: bonds (distance) C4'-P energy: -70.703 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -95.168 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -122.982 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1350.140380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.140380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.990850 (E_RNA) where: Base-Base interactions energy: -975.406 where: short stacking energy: -390.812 Base-Backbone interact. energy: -2.630 local terms energy: -378.954661 where: bonds (distance) C4'-P energy: -64.453 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -87.468 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -98.992 Dist. restrs. and SS energy: 6.850 (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: 117 Temperature: 1.250000 Total energy: -1278.002872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.002872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.498793 (E_RNA) where: Base-Base interactions energy: -900.913 where: short stacking energy: -354.680 Base-Backbone interact. energy: -0.396 local terms energy: -379.189780 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -82.532 flat angles C4'-P-C4' energy: -79.976 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -89.153 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1218.977228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.977228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.693711 (E_RNA) where: Base-Base interactions energy: -871.578 where: short stacking energy: -345.782 Base-Backbone interact. energy: 0.790 local terms energy: -354.906470 where: bonds (distance) C4'-P energy: -68.375 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -74.813 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1192.622185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.622185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.494922 (E_RNA) where: Base-Base interactions energy: -846.872 where: short stacking energy: -331.812 Base-Backbone interact. energy: 1.950 local terms energy: -361.573614 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -87.959 Dist. restrs. and SS energy: 13.873 (S_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: 118 Temperature: 0.900000 Total energy: -1624.358459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.358459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.092133 (E_RNA) where: Base-Base interactions energy: -1151.806 where: short stacking energy: -464.406 Base-Backbone interact. energy: -3.044 local terms energy: -473.241439 where: bonds (distance) C4'-P energy: -88.405 bonds (distance) P-C4' energy: -86.195 flat angles C4'-P-C4' energy: -109.963 flat angles P-C4'-P energy: -55.467 tors. eta vs tors. theta energy: -133.212 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1606.262943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.262943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.975156 (E_RNA) where: Base-Base interactions energy: -1135.288 where: short stacking energy: -467.486 Base-Backbone interact. energy: -0.423 local terms energy: -471.264155 where: bonds (distance) C4'-P energy: -83.831 bonds (distance) P-C4' energy: -88.860 flat angles C4'-P-C4' energy: -100.876 flat angles P-C4'-P energy: -71.085 tors. eta vs tors. theta energy: -126.612 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1547.271322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.271322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.200554 (E_RNA) where: Base-Base interactions energy: -1091.276 where: short stacking energy: -457.202 Base-Backbone interact. energy: -1.150 local terms energy: -455.774936 where: bonds (distance) C4'-P energy: -81.623 bonds (distance) P-C4' energy: -89.018 flat angles C4'-P-C4' energy: -94.327 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -132.576 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1504.215865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.215865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.021889 (E_RNA) where: Base-Base interactions energy: -1071.280 where: short stacking energy: -431.934 Base-Backbone interact. energy: -0.847 local terms energy: -433.895088 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -77.525 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -120.194 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1442.699896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.699896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.826665 (E_RNA) where: Base-Base interactions energy: -1028.066 where: short stacking energy: -424.798 Base-Backbone interact. energy: -1.503 local terms energy: -423.258181 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -80.029 flat angles C4'-P-C4' energy: -94.354 flat angles P-C4'-P energy: -69.438 tors. eta vs tors. theta energy: -118.790 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1443.782097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.782097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.507305 (E_RNA) where: Base-Base interactions energy: -1008.719 where: short stacking energy: -408.019 Base-Backbone interact. energy: -1.550 local terms energy: -435.238486 where: bonds (distance) C4'-P energy: -86.383 bonds (distance) P-C4' energy: -75.317 flat angles C4'-P-C4' energy: -90.692 flat angles P-C4'-P energy: -62.474 tors. eta vs tors. theta energy: -120.373 Dist. restrs. and SS energy: 1.725 (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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1400.301993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.301993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.178241 (E_RNA) where: Base-Base interactions energy: -994.493 where: short stacking energy: -403.931 Base-Backbone interact. energy: -3.199 local terms energy: -404.485948 where: bonds (distance) C4'-P energy: -68.127 bonds (distance) P-C4' energy: -79.803 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -54.720 tors. eta vs tors. theta energy: -121.399 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1282.396724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.382652 (E_RNA) where: Base-Base interactions energy: -926.594 where: short stacking energy: -363.284 Base-Backbone interact. energy: -0.267 local terms energy: -365.521930 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -77.909 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: 9.986 (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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1207.599338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.599338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.671152 (E_RNA) where: Base-Base interactions energy: -871.175 where: short stacking energy: -344.645 Base-Backbone interact. energy: 4.021 local terms energy: -344.516669 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1197.182451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.182451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.925152 (E_RNA) where: Base-Base interactions energy: -863.135 where: short stacking energy: -325.497 Base-Backbone interact. energy: -4.182 local terms energy: -335.608285 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -69.242 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -85.819 Dist. restrs. and SS energy: 5.743 (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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1613.840421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.840421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.194058 (E_RNA) where: Base-Base interactions energy: -1153.417 where: short stacking energy: -471.850 Base-Backbone interact. energy: -1.728 local terms energy: -461.049447 where: bonds (distance) C4'-P energy: -80.115 bonds (distance) P-C4' energy: -85.906 flat angles C4'-P-C4' energy: -93.709 flat angles P-C4'-P energy: -69.423 tors. eta vs tors. theta energy: -131.898 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1594.724523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.724523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.268898 (E_RNA) where: Base-Base interactions energy: -1126.135 where: short stacking energy: -460.434 Base-Backbone interact. energy: -2.838 local terms energy: -468.295795 where: bonds (distance) C4'-P energy: -90.077 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -100.077 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -138.011 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1521.076680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.076680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.514918 (E_RNA) where: Base-Base interactions energy: -1087.330 where: short stacking energy: -452.063 Base-Backbone interact. energy: -1.146 local terms energy: -436.038380 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -91.684 flat angles C4'-P-C4' energy: -88.694 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1496.397745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.397745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.541257 (E_RNA) where: Base-Base interactions energy: -1065.099 where: short stacking energy: -441.024 Base-Backbone interact. energy: -1.519 local terms energy: -430.922630 where: bonds (distance) C4'-P energy: -90.256 bonds (distance) P-C4' energy: -67.392 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -120.503 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1469.023846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.023846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.104458 (E_RNA) where: Base-Base interactions energy: -1050.536 where: short stacking energy: -422.249 Base-Backbone interact. energy: 1.150 local terms energy: -420.718775 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -91.359 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -118.282 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1434.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.878950 (E_RNA) where: Base-Base interactions energy: -1007.253 where: short stacking energy: -418.535 Base-Backbone interact. energy: -1.606 local terms energy: -426.020142 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -79.657 flat angles C4'-P-C4' energy: -97.450 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -121.713 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1384.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.375465 (E_RNA) where: Base-Base interactions energy: -988.308 where: short stacking energy: -394.439 Base-Backbone interact. energy: -0.383 local terms energy: -397.684312 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -89.904 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1280.373732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.373732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.572255 (E_RNA) where: Base-Base interactions energy: -952.158 where: short stacking energy: -387.771 Base-Backbone interact. energy: 0.014 local terms energy: -329.427997 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -106.714 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1220.739320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.739320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.084520 (E_RNA) where: Base-Base interactions energy: -886.410 where: short stacking energy: -347.363 Base-Backbone interact. energy: -0.017 local terms energy: -344.656595 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -74.065 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -101.851 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1243.545925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.545925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.518708 (E_RNA) where: Base-Base interactions energy: -894.867 where: short stacking energy: -352.736 Base-Backbone interact. energy: -1.339 local terms energy: -350.312470 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -74.698 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1618.067442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.067442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.877911 (E_RNA) where: Base-Base interactions energy: -1147.503 where: short stacking energy: -463.788 Base-Backbone interact. energy: -1.183 local terms energy: -471.191832 where: bonds (distance) C4'-P energy: -84.560 bonds (distance) P-C4' energy: -82.018 flat angles C4'-P-C4' energy: -92.979 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -144.173 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1605.230026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.230026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.324061 (E_RNA) where: Base-Base interactions energy: -1153.554 where: short stacking energy: -460.798 Base-Backbone interact. energy: -0.983 local terms energy: -452.786959 where: bonds (distance) C4'-P energy: -78.721 bonds (distance) P-C4' energy: -92.538 flat angles C4'-P-C4' energy: -97.684 flat angles P-C4'-P energy: -60.257 tors. eta vs tors. theta energy: -123.586 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1551.330549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.330549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.569735 (E_RNA) where: Base-Base interactions energy: -1104.158 where: short stacking energy: -432.643 Base-Backbone interact. energy: -1.067 local terms energy: -448.344306 where: bonds (distance) C4'-P energy: -85.544 bonds (distance) P-C4' energy: -94.520 flat angles C4'-P-C4' energy: -99.587 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -118.022 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1517.544490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.544490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.658267 (E_RNA) where: Base-Base interactions energy: -1071.648 where: short stacking energy: -438.155 Base-Backbone interact. energy: -0.084 local terms energy: -448.925814 where: bonds (distance) C4'-P energy: -85.903 bonds (distance) P-C4' energy: -82.729 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -131.842 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1457.388597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.388597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.514196 (E_RNA) where: Base-Base interactions energy: -1022.514 where: short stacking energy: -413.129 Base-Backbone interact. energy: -1.772 local terms energy: -435.227292 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -85.365 flat angles C4'-P-C4' energy: -95.020 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -122.111 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1418.816537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.816537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.829134 (E_RNA) where: Base-Base interactions energy: -1017.786 where: short stacking energy: -404.383 Base-Backbone interact. energy: -1.324 local terms energy: -400.719339 where: bonds (distance) C4'-P energy: -75.143 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -84.442 flat angles P-C4'-P energy: -55.879 tors. eta vs tors. theta energy: -114.685 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1435.042202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.042202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.880847 (E_RNA) where: Base-Base interactions energy: -1026.551 where: short stacking energy: -413.935 Base-Backbone interact. energy: -0.807 local terms energy: -409.523229 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -89.580 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -120.938 Dist. restrs. and SS energy: 1.839 (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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1325.922659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.922659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.425309 (E_RNA) where: Base-Base interactions energy: -939.551 where: short stacking energy: -363.884 Base-Backbone interact. energy: -0.233 local terms energy: -387.640648 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -60.153 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1241.092624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.092624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.969904 (E_RNA) where: Base-Base interactions energy: -910.742 where: short stacking energy: -354.135 Base-Backbone interact. energy: 0.579 local terms energy: -340.806757 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -88.330 Dist. restrs. and SS energy: 9.877 (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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1213.896008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.896008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.607490 (E_RNA) where: Base-Base interactions energy: -875.913 where: short stacking energy: -343.285 Base-Backbone interact. energy: -0.700 local terms energy: -344.993675 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -95.779 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1604.711405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.711405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.162855 (E_RNA) where: Base-Base interactions energy: -1136.782 where: short stacking energy: -453.642 Base-Backbone interact. energy: -2.127 local terms energy: -466.253980 where: bonds (distance) C4'-P energy: -87.427 bonds (distance) P-C4' energy: -87.580 flat angles C4'-P-C4' energy: -96.621 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -132.111 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1567.397353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.397353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.849045 (E_RNA) where: Base-Base interactions energy: -1111.065 where: short stacking energy: -441.348 Base-Backbone interact. energy: 0.097 local terms energy: -458.881045 where: bonds (distance) C4'-P energy: -85.246 bonds (distance) P-C4' energy: -91.734 flat angles C4'-P-C4' energy: -93.903 flat angles P-C4'-P energy: -70.076 tors. eta vs tors. theta energy: -117.922 Dist. restrs. and SS energy: 2.452 (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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1561.573837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.573837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.158257 (E_RNA) where: Base-Base interactions energy: -1104.427 where: short stacking energy: -457.332 Base-Backbone interact. energy: 1.680 local terms energy: -459.410886 where: bonds (distance) C4'-P energy: -91.830 bonds (distance) P-C4' energy: -80.998 flat angles C4'-P-C4' energy: -93.789 flat angles P-C4'-P energy: -63.943 tors. eta vs tors. theta energy: -128.851 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1505.391035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.391035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.208389 (E_RNA) where: Base-Base interactions energy: -1079.064 where: short stacking energy: -443.645 Base-Backbone interact. energy: -3.677 local terms energy: -423.467371 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -83.028 flat angles C4'-P-C4' energy: -88.854 flat angles P-C4'-P energy: -58.540 tors. eta vs tors. theta energy: -121.514 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: 121 Temperature: 1.100000 Total energy: -1482.465055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.465055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.795348 (E_RNA) where: Base-Base interactions energy: -1052.722 where: short stacking energy: -419.647 Base-Backbone interact. energy: 3.182 local terms energy: -434.255391 where: bonds (distance) C4'-P energy: -76.126 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -98.120 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -124.527 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1408.634883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.634883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.710089 (E_RNA) where: Base-Base interactions energy: -1003.309 where: short stacking energy: -400.855 Base-Backbone interact. energy: -1.054 local terms energy: -407.347689 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -110.484 Dist. restrs. and SS energy: 3.075 (S_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: 121 Temperature: 1.200000 Total energy: -1402.891535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.891535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.014889 (E_RNA) where: Base-Base interactions energy: -993.887 where: short stacking energy: -414.957 Base-Backbone interact. energy: -3.076 local terms energy: -408.051895 where: bonds (distance) C4'-P energy: -85.243 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -89.454 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -113.271 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1299.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.657912 (E_RNA) where: Base-Base interactions energy: -945.340 where: short stacking energy: -381.483 Base-Backbone interact. energy: 5.755 local terms energy: -363.072944 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -88.936 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -106.147 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1238.127711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.127711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.193285 (E_RNA) where: Base-Base interactions energy: -887.923 where: short stacking energy: -347.593 Base-Backbone interact. energy: -0.164 local terms energy: -356.105696 where: bonds (distance) C4'-P energy: -77.476 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1215.472942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.472942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.568526 (E_RNA) where: Base-Base interactions energy: -867.735 where: short stacking energy: -337.443 Base-Backbone interact. energy: -1.302 local terms energy: -350.532077 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -97.644 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1613.170472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.170472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.855729 (E_RNA) where: Base-Base interactions energy: -1153.763 where: short stacking energy: -461.279 Base-Backbone interact. energy: 0.619 local terms energy: -461.712009 where: bonds (distance) C4'-P energy: -84.073 bonds (distance) P-C4' energy: -86.728 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -131.450 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1592.160794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.160794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.946257 (E_RNA) where: Base-Base interactions energy: -1131.850 where: short stacking energy: -457.400 Base-Backbone interact. energy: -0.867 local terms energy: -460.229514 where: bonds (distance) C4'-P energy: -83.120 bonds (distance) P-C4' energy: -84.432 flat angles C4'-P-C4' energy: -99.937 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -131.256 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1556.047659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.047659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.261257 (E_RNA) where: Base-Base interactions energy: -1092.058 where: short stacking energy: -444.282 Base-Backbone interact. energy: -2.834 local terms energy: -462.369232 where: bonds (distance) C4'-P energy: -86.138 bonds (distance) P-C4' energy: -86.557 flat angles C4'-P-C4' energy: -96.204 flat angles P-C4'-P energy: -62.487 tors. eta vs tors. theta energy: -130.984 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1513.293787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.293787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.603203 (E_RNA) where: Base-Base interactions energy: -1085.734 where: short stacking energy: -423.950 Base-Backbone interact. energy: -0.195 local terms energy: -429.673833 where: bonds (distance) C4'-P energy: -90.698 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -71.188 tors. eta vs tors. theta energy: -118.488 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1445.175145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.175145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.013069 (E_RNA) where: Base-Base interactions energy: -1049.815 where: short stacking energy: -416.777 Base-Backbone interact. energy: -1.288 local terms energy: -395.910272 where: bonds (distance) C4'-P energy: -69.030 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -118.261 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1418.588774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.588774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.905497 (E_RNA) where: Base-Base interactions energy: -1028.094 where: short stacking energy: -411.390 Base-Backbone interact. energy: -3.009 local terms energy: -389.802499 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -106.024 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1383.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.209943 (E_RNA) where: Base-Base interactions energy: -1008.222 where: short stacking energy: -393.411 Base-Backbone interact. energy: 2.834 local terms energy: -379.821809 where: bonds (distance) C4'-P energy: -74.451 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -108.536 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1250.390537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.390537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.069637 (E_RNA) where: Base-Base interactions energy: -898.917 where: short stacking energy: -357.449 Base-Backbone interact. energy: -1.502 local terms energy: -357.651237 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -91.403 Dist. restrs. and SS energy: 7.679 (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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1238.598149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.598149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.554616 (E_RNA) where: Base-Base interactions energy: -871.085 where: short stacking energy: -349.781 Base-Backbone interact. energy: -1.829 local terms energy: -368.639908 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -101.259 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1196.495127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.272614 (E_RNA) where: Base-Base interactions energy: -862.340 where: short stacking energy: -338.618 Base-Backbone interact. energy: 1.472 local terms energy: -344.404476 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -85.853 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1598.395803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.395803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.801295 (E_RNA) where: Base-Base interactions energy: -1137.500 where: short stacking energy: -458.594 Base-Backbone interact. energy: -2.008 local terms energy: -460.292949 where: bonds (distance) C4'-P energy: -81.506 bonds (distance) P-C4' energy: -81.865 flat angles C4'-P-C4' energy: -93.148 flat angles P-C4'-P energy: -71.034 tors. eta vs tors. theta energy: -132.739 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1580.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.232694 (E_RNA) where: Base-Base interactions energy: -1120.222 where: short stacking energy: -449.754 Base-Backbone interact. energy: -2.136 local terms energy: -458.874367 where: bonds (distance) C4'-P energy: -85.818 bonds (distance) P-C4' energy: -82.631 flat angles C4'-P-C4' energy: -99.451 flat angles P-C4'-P energy: -61.734 tors. eta vs tors. theta energy: -129.241 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1558.894056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.894056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.924773 (E_RNA) where: Base-Base interactions energy: -1105.901 where: short stacking energy: -444.648 Base-Backbone interact. energy: -3.446 local terms energy: -451.577377 where: bonds (distance) C4'-P energy: -78.722 bonds (distance) P-C4' energy: -82.594 flat angles C4'-P-C4' energy: -96.153 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -131.455 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1508.430034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.430034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.231184 (E_RNA) where: Base-Base interactions energy: -1056.029 where: short stacking energy: -412.420 Base-Backbone interact. energy: -2.259 local terms energy: -451.942835 where: bonds (distance) C4'-P energy: -85.750 bonds (distance) P-C4' energy: -88.473 flat angles C4'-P-C4' energy: -98.913 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -116.366 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1491.450973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.450973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.885799 (E_RNA) where: Base-Base interactions energy: -1046.158 where: short stacking energy: -408.566 Base-Backbone interact. energy: -2.333 local terms energy: -443.395644 where: bonds (distance) C4'-P energy: -89.508 bonds (distance) P-C4' energy: -86.196 flat angles C4'-P-C4' energy: -95.696 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -121.979 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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1421.459952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.459952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.179595 (E_RNA) where: Base-Base interactions energy: -1035.365 where: short stacking energy: -417.361 Base-Backbone interact. energy: 0.865 local terms energy: -391.679073 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -108.657 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1374.239308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.239308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.067301 (E_RNA) where: Base-Base interactions energy: -996.744 where: short stacking energy: -395.984 Base-Backbone interact. energy: -3.767 local terms energy: -375.555728 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -105.355 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1279.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.708746 (E_RNA) where: Base-Base interactions energy: -919.202 where: short stacking energy: -362.205 Base-Backbone interact. energy: 7.735 local terms energy: -377.242183 where: bonds (distance) C4'-P energy: -83.398 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -74.378 flat angles P-C4'-P energy: -57.973 tors. eta vs tors. theta energy: -91.889 Dist. restrs. and SS energy: 9.496 (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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1315.266275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.266275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.514871 (E_RNA) where: Base-Base interactions energy: -952.995 where: short stacking energy: -390.855 Base-Backbone interact. energy: 2.562 local terms energy: -370.082290 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -78.878 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -105.623 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1182.945551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.945551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.552062 (E_RNA) where: Base-Base interactions energy: -853.583 where: short stacking energy: -337.676 Base-Backbone interact. energy: -1.196 local terms energy: -339.772739 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -85.408 Dist. restrs. and SS energy: 11.607 (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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1624.501081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.287635 (E_RNA) where: Base-Base interactions energy: -1160.243 where: short stacking energy: -480.396 Base-Backbone interact. energy: -0.824 local terms energy: -467.221270 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -81.701 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -133.719 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1580.419663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.419663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.028158 (E_RNA) where: Base-Base interactions energy: -1131.676 where: short stacking energy: -437.341 Base-Backbone interact. energy: -3.677 local terms energy: -445.675358 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -82.677 flat angles C4'-P-C4' energy: -99.757 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -126.192 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1550.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.159692 (E_RNA) where: Base-Base interactions energy: -1103.154 where: short stacking energy: -451.747 Base-Backbone interact. energy: -0.527 local terms energy: -448.478852 where: bonds (distance) C4'-P energy: -76.928 bonds (distance) P-C4' energy: -89.669 flat angles C4'-P-C4' energy: -91.362 flat angles P-C4'-P energy: -64.895 tors. eta vs tors. theta energy: -125.625 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1492.084837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.084837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.308089 (E_RNA) where: Base-Base interactions energy: -1054.448 where: short stacking energy: -417.278 Base-Backbone interact. energy: -2.191 local terms energy: -436.669259 where: bonds (distance) C4'-P energy: -83.523 bonds (distance) P-C4' energy: -80.973 flat angles C4'-P-C4' energy: -99.731 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1461.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.400491 (E_RNA) where: Base-Base interactions energy: -1056.229 where: short stacking energy: -428.415 Base-Backbone interact. energy: -2.231 local terms energy: -409.940789 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -85.526 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -123.729 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1430.750672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.750672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.063536 (E_RNA) where: Base-Base interactions energy: -1003.749 where: short stacking energy: -413.641 Base-Backbone interact. energy: -1.404 local terms energy: -427.910371 where: bonds (distance) C4'-P energy: -78.558 bonds (distance) P-C4' energy: -85.086 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -118.750 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1339.122804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.122804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.838695 (E_RNA) where: Base-Base interactions energy: -980.681 where: short stacking energy: -387.829 Base-Backbone interact. energy: 2.020 local terms energy: -366.177845 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -104.744 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1277.846117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.846117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.079538 (E_RNA) where: Base-Base interactions energy: -928.736 where: short stacking energy: -379.967 Base-Backbone interact. energy: 2.078 local terms energy: -356.420714 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -84.689 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: 5.233 (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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1281.094124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.094124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.092220 (E_RNA) where: Base-Base interactions energy: -924.046 where: short stacking energy: -366.121 Base-Backbone interact. energy: -2.363 local terms energy: -357.683115 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -79.132 flat angles C4'-P-C4' energy: -79.580 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1166.787474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.787474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.197038 (E_RNA) where: Base-Base interactions energy: -839.857 where: short stacking energy: -324.499 Base-Backbone interact. energy: -3.718 local terms energy: -328.621632 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1613.973338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.973338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.524634 (E_RNA) where: Base-Base interactions energy: -1159.089 where: short stacking energy: -478.572 Base-Backbone interact. energy: -0.812 local terms energy: -455.623619 where: bonds (distance) C4'-P energy: -83.318 bonds (distance) P-C4' energy: -93.811 flat angles C4'-P-C4' energy: -93.531 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -133.943 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1602.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.425522 (E_RNA) where: Base-Base interactions energy: -1116.936 where: short stacking energy: -465.676 Base-Backbone interact. energy: -1.662 local terms energy: -484.827759 where: bonds (distance) C4'-P energy: -82.863 bonds (distance) P-C4' energy: -94.207 flat angles C4'-P-C4' energy: -103.235 flat angles P-C4'-P energy: -68.405 tors. eta vs tors. theta energy: -136.118 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1543.443347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.443347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.170721 (E_RNA) where: Base-Base interactions energy: -1087.359 where: short stacking energy: -439.865 Base-Backbone interact. energy: -1.517 local terms energy: -457.294807 where: bonds (distance) C4'-P energy: -78.310 bonds (distance) P-C4' energy: -86.526 flat angles C4'-P-C4' energy: -98.626 flat angles P-C4'-P energy: -66.367 tors. eta vs tors. theta energy: -127.466 Dist. restrs. and SS energy: 2.727 (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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1487.545857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.545857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.811665 (E_RNA) where: Base-Base interactions energy: -1066.353 where: short stacking energy: -438.917 Base-Backbone interact. energy: -3.044 local terms energy: -419.415048 where: bonds (distance) C4'-P energy: -71.723 bonds (distance) P-C4' energy: -81.211 flat angles C4'-P-C4' energy: -92.703 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -117.431 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1484.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.972176 (E_RNA) where: Base-Base interactions energy: -1068.094 where: short stacking energy: -430.126 Base-Backbone interact. energy: -2.718 local terms energy: -414.160299 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -95.207 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -117.962 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1423.284199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.284199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.796566 (E_RNA) where: Base-Base interactions energy: -1011.083 where: short stacking energy: -397.689 Base-Backbone interact. energy: 1.442 local terms energy: -415.154863 where: bonds (distance) C4'-P energy: -85.506 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -88.380 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -110.561 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1368.716340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.716340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.047566 (E_RNA) where: Base-Base interactions energy: -980.237 where: short stacking energy: -402.319 Base-Backbone interact. energy: -4.517 local terms energy: -385.293659 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -83.955 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -110.148 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1326.574535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.574535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.785385 (E_RNA) where: Base-Base interactions energy: -960.451 where: short stacking energy: -383.013 Base-Backbone interact. energy: 0.567 local terms energy: -368.901364 where: bonds (distance) C4'-P energy: -78.105 bonds (distance) P-C4' energy: -73.243 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -98.796 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1225.271702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.271702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.996750 (E_RNA) where: Base-Base interactions energy: -880.425 where: short stacking energy: -343.278 Base-Backbone interact. energy: 2.568 local terms energy: -353.139951 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -62.868 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: 5.725 (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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1194.620848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.620848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.291083 (E_RNA) where: Base-Base interactions energy: -868.788 where: short stacking energy: -338.725 Base-Backbone interact. energy: 2.846 local terms energy: -337.349381 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -72.606 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 8.670 (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: 126 Temperature: 0.900000 Total energy: -1601.746801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.746801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.766571 (E_RNA) where: Base-Base interactions energy: -1131.573 where: short stacking energy: -468.948 Base-Backbone interact. energy: -1.419 local terms energy: -470.774401 where: bonds (distance) C4'-P energy: -87.744 bonds (distance) P-C4' energy: -82.002 flat angles C4'-P-C4' energy: -95.060 flat angles P-C4'-P energy: -69.652 tors. eta vs tors. theta energy: -136.316 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1580.854308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.854308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.352808 (E_RNA) where: Base-Base interactions energy: -1118.460 where: short stacking energy: -475.893 Base-Backbone interact. energy: -0.530 local terms energy: -465.362894 where: bonds (distance) C4'-P energy: -86.375 bonds (distance) P-C4' energy: -86.616 flat angles C4'-P-C4' energy: -92.456 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -133.685 Dist. restrs. and SS energy: 3.498 (S_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: 126 Temperature: 1.000000 Total energy: -1549.614117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.614117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.183348 (E_RNA) where: Base-Base interactions energy: -1094.002 where: short stacking energy: -431.622 Base-Backbone interact. energy: -1.736 local terms energy: -455.445410 where: bonds (distance) C4'-P energy: -79.960 bonds (distance) P-C4' energy: -85.501 flat angles C4'-P-C4' energy: -98.285 flat angles P-C4'-P energy: -67.134 tors. eta vs tors. theta energy: -124.564 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1538.697682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.697682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.831634 (E_RNA) where: Base-Base interactions energy: -1104.076 where: short stacking energy: -445.211 Base-Backbone interact. energy: -1.743 local terms energy: -434.012480 where: bonds (distance) C4'-P energy: -78.925 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -99.996 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -126.131 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1488.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.763846 (E_RNA) where: Base-Base interactions energy: -1048.594 where: short stacking energy: -441.237 Base-Backbone interact. energy: -0.269 local terms energy: -440.900726 where: bonds (distance) C4'-P energy: -92.087 bonds (distance) P-C4' energy: -83.274 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -125.822 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1405.833807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.833807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.740584 (E_RNA) where: Base-Base interactions energy: -1016.358 where: short stacking energy: -418.212 Base-Backbone interact. energy: -2.001 local terms energy: -388.381775 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -77.996 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -110.862 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1338.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.737035 (E_RNA) where: Base-Base interactions energy: -992.137 where: short stacking energy: -400.005 Base-Backbone interact. energy: -2.085 local terms energy: -350.515249 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -55.824 tors. eta vs tors. theta energy: -102.835 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1310.251070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.251070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.830660 (E_RNA) where: Base-Base interactions energy: -951.346 where: short stacking energy: -377.286 Base-Backbone interact. energy: 1.404 local terms energy: -362.888639 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -99.852 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1198.429258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.906389 (E_RNA) where: Base-Base interactions energy: -851.567 where: short stacking energy: -326.174 Base-Backbone interact. energy: -0.822 local terms energy: -349.517380 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -91.251 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1216.281896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.281896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.155863 (E_RNA) where: Base-Base interactions energy: -868.397 where: short stacking energy: -339.800 Base-Backbone interact. energy: 0.643 local terms energy: -352.402162 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -83.913 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1629.300473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.300473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.352167 (E_RNA) where: Base-Base interactions energy: -1168.195 where: short stacking energy: -461.490 Base-Backbone interact. energy: 4.622 local terms energy: -466.779119 where: bonds (distance) C4'-P energy: -82.944 bonds (distance) P-C4' energy: -91.394 flat angles C4'-P-C4' energy: -101.414 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -133.651 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1584.369282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.369282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.155490 (E_RNA) where: Base-Base interactions energy: -1149.442 where: short stacking energy: -482.358 Base-Backbone interact. energy: 5.078 local terms energy: -440.791018 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -97.917 flat angles P-C4'-P energy: -61.642 tors. eta vs tors. theta energy: -130.117 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1556.660389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.660389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.063729 (E_RNA) where: Base-Base interactions energy: -1118.803 where: short stacking energy: -453.174 Base-Backbone interact. energy: -0.086 local terms energy: -438.175207 where: bonds (distance) C4'-P energy: -84.310 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -58.677 tors. eta vs tors. theta energy: -124.763 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1485.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.662002 (E_RNA) where: Base-Base interactions energy: -1041.766 where: short stacking energy: -424.566 Base-Backbone interact. energy: 3.074 local terms energy: -446.970509 where: bonds (distance) C4'-P energy: -85.662 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -97.194 flat angles P-C4'-P energy: -62.370 tors. eta vs tors. theta energy: -121.695 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1479.657927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.657927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.922677 (E_RNA) where: Base-Base interactions energy: -1057.943 where: short stacking energy: -449.014 Base-Backbone interact. energy: -2.698 local terms energy: -420.281701 where: bonds (distance) C4'-P energy: -80.020 bonds (distance) P-C4' energy: -73.135 flat angles C4'-P-C4' energy: -94.007 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -125.605 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1395.012436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.012436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.357081 (E_RNA) where: Base-Base interactions energy: -992.862 where: short stacking energy: -386.195 Base-Backbone interact. energy: -1.003 local terms energy: -402.492195 where: bonds (distance) C4'-P energy: -84.743 bonds (distance) P-C4' energy: -72.444 flat angles C4'-P-C4' energy: -83.788 flat angles P-C4'-P energy: -56.983 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1338.832287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.832287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.871473 (E_RNA) where: Base-Base interactions energy: -939.129 where: short stacking energy: -381.750 Base-Backbone interact. energy: -1.230 local terms energy: -406.512200 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -88.051 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -102.814 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1307.279965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.279965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.435272 (E_RNA) where: Base-Base interactions energy: -934.610 where: short stacking energy: -389.900 Base-Backbone interact. energy: -0.830 local terms energy: -377.995658 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -70.559 flat angles P-C4'-P energy: -60.958 tors. eta vs tors. theta energy: -102.146 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1261.752488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.752488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.266337 (E_RNA) where: Base-Base interactions energy: -897.976 where: short stacking energy: -366.224 Base-Backbone interact. energy: 1.159 local terms energy: -374.449407 where: bonds (distance) C4'-P energy: -71.159 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -78.007 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -92.553 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1182.956020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.956020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.457890 (E_RNA) where: Base-Base interactions energy: -852.523 where: short stacking energy: -335.200 Base-Backbone interact. energy: 0.325 local terms energy: -333.260345 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -75.958 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: 2.502 (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: 128 Temperature: 0.900000 Total energy: -1609.784191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.784191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.182087 (E_RNA) where: Base-Base interactions energy: -1154.659 where: short stacking energy: -447.855 Base-Backbone interact. energy: -2.884 local terms energy: -454.639040 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -106.487 flat angles P-C4'-P energy: -65.730 tors. eta vs tors. theta energy: -126.840 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1585.965167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.334477 (E_RNA) where: Base-Base interactions energy: -1135.174 where: short stacking energy: -480.621 Base-Backbone interact. energy: -1.977 local terms energy: -450.183957 where: bonds (distance) C4'-P energy: -81.207 bonds (distance) P-C4' energy: -77.460 flat angles C4'-P-C4' energy: -90.170 flat angles P-C4'-P energy: -63.347 tors. eta vs tors. theta energy: -138.000 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1571.121945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.121945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.046242 (E_RNA) where: Base-Base interactions energy: -1126.730 where: short stacking energy: -456.115 Base-Backbone interact. energy: -0.997 local terms energy: -445.318545 where: bonds (distance) C4'-P energy: -73.812 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -97.985 flat angles P-C4'-P energy: -66.106 tors. eta vs tors. theta energy: -131.213 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1485.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.788601 (E_RNA) where: Base-Base interactions energy: -1068.863 where: short stacking energy: -430.129 Base-Backbone interact. energy: 1.659 local terms energy: -424.584478 where: bonds (distance) C4'-P energy: -78.996 bonds (distance) P-C4' energy: -79.868 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -116.650 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1497.659853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.659853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.010230 (E_RNA) where: Base-Base interactions energy: -1077.167 where: short stacking energy: -444.374 Base-Backbone interact. energy: 0.580 local terms energy: -425.423478 where: bonds (distance) C4'-P energy: -68.845 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -86.048 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -122.513 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1429.459066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.300486 (E_RNA) where: Base-Base interactions energy: -1008.744 where: short stacking energy: -401.862 Base-Backbone interact. energy: 0.425 local terms energy: -426.982201 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -88.330 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -121.766 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1357.232351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.232351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.354180 (E_RNA) where: Base-Base interactions energy: -988.898 where: short stacking energy: -410.890 Base-Backbone interact. energy: -1.326 local terms energy: -372.130224 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -97.599 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -111.018 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1281.129946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.129946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.875121 (E_RNA) where: Base-Base interactions energy: -923.120 where: short stacking energy: -356.628 Base-Backbone interact. energy: -2.488 local terms energy: -357.266702 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -79.616 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -104.573 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1165.064172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.064172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.154054 (E_RNA) where: Base-Base interactions energy: -852.653 where: short stacking energy: -325.866 Base-Backbone interact. energy: 0.724 local terms energy: -325.225342 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: 12.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1160.129554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.129554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.400187 (E_RNA) where: Base-Base interactions energy: -847.418 where: short stacking energy: -322.012 Base-Backbone interact. energy: -4.010 local terms energy: -311.972301 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1617.794004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.794004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.415719 (E_RNA) where: Base-Base interactions energy: -1156.548 where: short stacking energy: -468.928 Base-Backbone interact. energy: -0.733 local terms energy: -462.134834 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -95.512 flat angles P-C4'-P energy: -69.492 tors. eta vs tors. theta energy: -120.909 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1578.153434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.153434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.428553 (E_RNA) where: Base-Base interactions energy: -1137.673 where: short stacking energy: -459.963 Base-Backbone interact. energy: -2.327 local terms energy: -440.429384 where: bonds (distance) C4'-P energy: -77.613 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -94.768 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -130.638 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1529.909440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.909440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.328366 (E_RNA) where: Base-Base interactions energy: -1076.681 where: short stacking energy: -440.892 Base-Backbone interact. energy: 0.855 local terms energy: -455.502530 where: bonds (distance) C4'-P energy: -80.564 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -106.511 flat angles P-C4'-P energy: -71.549 tors. eta vs tors. theta energy: -126.948 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1500.668014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.668014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.595065 (E_RNA) where: Base-Base interactions energy: -1078.401 where: short stacking energy: -439.935 Base-Backbone interact. energy: -0.819 local terms energy: -422.375629 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -83.837 flat angles C4'-P-C4' energy: -90.719 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -122.747 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1491.391965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.391965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.833246 (E_RNA) where: Base-Base interactions energy: -1057.360 where: short stacking energy: -431.786 Base-Backbone interact. energy: -0.648 local terms energy: -436.825247 where: bonds (distance) C4'-P energy: -83.875 bonds (distance) P-C4' energy: -78.699 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -122.265 Dist. restrs. and SS energy: 3.441 (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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1441.287669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.287669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.608756 (E_RNA) where: Base-Base interactions energy: -1035.840 where: short stacking energy: -447.562 Base-Backbone interact. energy: -1.162 local terms energy: -409.607277 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -79.615 flat angles C4'-P-C4' energy: -83.552 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -121.154 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1350.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.431539 (E_RNA) where: Base-Base interactions energy: -950.113 where: short stacking energy: -384.872 Base-Backbone interact. energy: -0.803 local terms energy: -400.515302 where: bonds (distance) C4'-P energy: -72.041 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -92.848 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -103.030 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1272.918621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.918621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.593908 (E_RNA) where: Base-Base interactions energy: -924.197 where: short stacking energy: -371.703 Base-Backbone interact. energy: 0.508 local terms energy: -352.904597 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -81.577 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1204.985151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.985151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.757233 (E_RNA) where: Base-Base interactions energy: -856.479 where: short stacking energy: -344.596 Base-Backbone interact. energy: -0.234 local terms energy: -356.044501 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -78.016 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -84.969 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1220.732076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.732076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.489925 (E_RNA) where: Base-Base interactions energy: -868.513 where: short stacking energy: -345.979 Base-Backbone interact. energy: -1.498 local terms energy: -359.478482 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -62.887 tors. eta vs tors. theta energy: -88.608 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1605.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.069395 (E_RNA) where: Base-Base interactions energy: -1143.825 where: short stacking energy: -473.411 Base-Backbone interact. energy: -2.221 local terms energy: -461.023072 where: bonds (distance) C4'-P energy: -75.024 bonds (distance) P-C4' energy: -91.005 flat angles C4'-P-C4' energy: -100.477 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -133.966 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1561.108504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.108504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.447256 (E_RNA) where: Base-Base interactions energy: -1132.872 where: short stacking energy: -458.657 Base-Backbone interact. energy: -1.983 local terms energy: -426.592112 where: bonds (distance) C4'-P energy: -79.762 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -121.812 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1533.282648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.282648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.782124 (E_RNA) where: Base-Base interactions energy: -1077.051 where: short stacking energy: -444.924 Base-Backbone interact. energy: -0.125 local terms energy: -456.605769 where: bonds (distance) C4'-P energy: -89.191 bonds (distance) P-C4' energy: -86.366 flat angles C4'-P-C4' energy: -93.911 flat angles P-C4'-P energy: -64.853 tors. eta vs tors. theta energy: -122.285 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1543.384808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.384808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.553374 (E_RNA) where: Base-Base interactions energy: -1107.097 where: short stacking energy: -446.856 Base-Backbone interact. energy: -1.923 local terms energy: -435.532667 where: bonds (distance) C4'-P energy: -77.536 bonds (distance) P-C4' energy: -83.394 flat angles C4'-P-C4' energy: -90.927 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -126.716 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1447.779308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.779308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.607938 (E_RNA) where: Base-Base interactions energy: -1037.395 where: short stacking energy: -407.472 Base-Backbone interact. energy: 3.500 local terms energy: -415.712591 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -85.142 flat angles C4'-P-C4' energy: -92.256 flat angles P-C4'-P energy: -55.599 tors. eta vs tors. theta energy: -111.781 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1457.052193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.052193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.308175 (E_RNA) where: Base-Base interactions energy: -1033.455 where: short stacking energy: -419.120 Base-Backbone interact. energy: 1.170 local terms energy: -426.022542 where: bonds (distance) C4'-P energy: -81.065 bonds (distance) P-C4' energy: -81.947 flat angles C4'-P-C4' energy: -88.580 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -125.487 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1380.030451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.030451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.364905 (E_RNA) where: Base-Base interactions energy: -1002.544 where: short stacking energy: -387.731 Base-Backbone interact. energy: -2.786 local terms energy: -378.034511 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -87.870 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -115.648 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1287.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.064239 (E_RNA) where: Base-Base interactions energy: -906.746 where: short stacking energy: -345.196 Base-Backbone interact. energy: -1.077 local terms energy: -385.241449 where: bonds (distance) C4'-P energy: -84.177 bonds (distance) P-C4' energy: -81.790 flat angles C4'-P-C4' energy: -84.376 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1198.215118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.215118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.941693 (E_RNA) where: Base-Base interactions energy: -871.613 where: short stacking energy: -352.991 Base-Backbone interact. energy: -1.908 local terms energy: -329.420326 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -85.574 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1215.391191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.391191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.976589 (E_RNA) where: Base-Base interactions energy: -873.018 where: short stacking energy: -348.046 Base-Backbone interact. energy: 8.362 local terms energy: -358.320995 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -77.224 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -84.975 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1612.044174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.044174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.404911 (E_RNA) where: Base-Base interactions energy: -1146.375 where: short stacking energy: -453.179 Base-Backbone interact. energy: 2.159 local terms energy: -469.188873 where: bonds (distance) C4'-P energy: -79.566 bonds (distance) P-C4' energy: -94.438 flat angles C4'-P-C4' energy: -94.217 flat angles P-C4'-P energy: -71.744 tors. eta vs tors. theta energy: -129.225 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1606.885728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.885728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.428481 (E_RNA) where: Base-Base interactions energy: -1134.702 where: short stacking energy: -459.395 Base-Backbone interact. energy: -1.376 local terms energy: -472.350615 where: bonds (distance) C4'-P energy: -80.959 bonds (distance) P-C4' energy: -88.888 flat angles C4'-P-C4' energy: -100.124 flat angles P-C4'-P energy: -67.267 tors. eta vs tors. theta energy: -135.112 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1513.419156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.419156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.849570 (E_RNA) where: Base-Base interactions energy: -1067.705 where: short stacking energy: -437.855 Base-Backbone interact. energy: 0.071 local terms energy: -447.215641 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -83.611 flat angles C4'-P-C4' energy: -93.911 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -128.480 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1515.677093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.677093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.657310 (E_RNA) where: Base-Base interactions energy: -1086.592 where: short stacking energy: -431.732 Base-Backbone interact. energy: -1.964 local terms energy: -428.101858 where: bonds (distance) C4'-P energy: -76.521 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -100.103 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -117.622 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1454.413363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.413363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.160564 (E_RNA) where: Base-Base interactions energy: -1063.322 where: short stacking energy: -436.896 Base-Backbone interact. energy: 0.567 local terms energy: -393.405907 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -93.808 flat angles P-C4'-P energy: -57.649 tors. eta vs tors. theta energy: -117.575 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1433.489603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.489603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.499251 (E_RNA) where: Base-Base interactions energy: -1021.795 where: short stacking energy: -410.084 Base-Backbone interact. energy: -0.558 local terms energy: -413.146775 where: bonds (distance) C4'-P energy: -75.267 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -64.623 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1381.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.488882 (E_RNA) where: Base-Base interactions energy: -992.783 where: short stacking energy: -395.831 Base-Backbone interact. energy: -1.931 local terms energy: -390.774127 where: bonds (distance) C4'-P energy: -80.985 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -108.391 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1328.459517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.459517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.407714 (E_RNA) where: Base-Base interactions energy: -961.373 where: short stacking energy: -379.566 Base-Backbone interact. energy: 0.848 local terms energy: -370.883541 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -103.136 Dist. restrs. and SS energy: 2.948 (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: 131 Temperature: 1.300000 Total energy: -1195.171097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.171097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.136667 (E_RNA) where: Base-Base interactions energy: -870.211 where: short stacking energy: -322.464 Base-Backbone interact. energy: -0.784 local terms energy: -333.141517 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -81.843 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -80.388 Dist. restrs. and SS energy: 8.966 (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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1170.707661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.707661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.090427 (E_RNA) where: Base-Base interactions energy: -845.382 where: short stacking energy: -348.979 Base-Backbone interact. energy: 0.606 local terms energy: -337.314137 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -81.141 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -92.711 Dist. restrs. and SS energy: 11.383 (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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1621.778850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.778850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.571461 (E_RNA) where: Base-Base interactions energy: -1147.571 where: short stacking energy: -470.025 Base-Backbone interact. energy: -0.923 local terms energy: -475.077304 where: bonds (distance) C4'-P energy: -97.174 bonds (distance) P-C4' energy: -80.928 flat angles C4'-P-C4' energy: -98.046 flat angles P-C4'-P energy: -69.536 tors. eta vs tors. theta energy: -129.394 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: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1594.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.203567 (E_RNA) where: Base-Base interactions energy: -1153.358 where: short stacking energy: -457.256 Base-Backbone interact. energy: -0.796 local terms energy: -443.049516 where: bonds (distance) C4'-P energy: -74.576 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -96.735 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -130.537 Dist. restrs. and SS energy: 2.248 (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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1510.985236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.985236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.309395 (E_RNA) where: Base-Base interactions energy: -1087.499 where: short stacking energy: -448.307 Base-Backbone interact. energy: -2.042 local terms energy: -421.767878 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -83.952 flat angles C4'-P-C4' energy: -89.125 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -122.612 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1476.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.717000 (E_RNA) where: Base-Base interactions energy: -1047.659 where: short stacking energy: -429.521 Base-Backbone interact. energy: 1.497 local terms energy: -431.555786 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -75.540 flat angles C4'-P-C4' energy: -93.724 flat angles P-C4'-P energy: -67.800 tors. eta vs tors. theta energy: -120.824 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1458.762831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.762831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.274924 (E_RNA) where: Base-Base interactions energy: -1048.386 where: short stacking energy: -416.946 Base-Backbone interact. energy: -1.230 local terms energy: -410.658920 where: bonds (distance) C4'-P energy: -80.470 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -75.881 flat angles P-C4'-P energy: -62.790 tors. eta vs tors. theta energy: -119.939 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1432.011766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.011766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.036533 (E_RNA) where: Base-Base interactions energy: -1034.554 where: short stacking energy: -411.852 Base-Backbone interact. energy: -2.146 local terms energy: -400.336258 where: bonds (distance) C4'-P energy: -85.381 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -88.050 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -105.631 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1363.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.679598 (E_RNA) where: Base-Base interactions energy: -974.160 where: short stacking energy: -401.952 Base-Backbone interact. energy: -0.287 local terms energy: -398.232132 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -85.962 flat angles C4'-P-C4' energy: -89.049 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -115.410 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1242.243762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.243762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.548003 (E_RNA) where: Base-Base interactions energy: -898.814 where: short stacking energy: -365.309 Base-Backbone interact. energy: 3.369 local terms energy: -351.102829 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -85.677 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1263.598983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.598983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.794802 (E_RNA) where: Base-Base interactions energy: -914.911 where: short stacking energy: -369.489 Base-Backbone interact. energy: 0.815 local terms energy: -353.698903 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -99.834 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1234.497058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.497058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.092885 (E_RNA) where: Base-Base interactions energy: -890.633 where: short stacking energy: -350.015 Base-Backbone interact. energy: -1.029 local terms energy: -345.430644 where: bonds (distance) C4'-P energy: -63.605 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -81.637 Dist. restrs. and SS energy: 2.596 (S_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: 133 Temperature: 0.900000 Total energy: -1617.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.568033 (E_RNA) where: Base-Base interactions energy: -1162.755 where: short stacking energy: -467.551 Base-Backbone interact. energy: -2.764 local terms energy: -454.049645 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -98.338 flat angles P-C4'-P energy: -68.044 tors. eta vs tors. theta energy: -131.115 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1622.910388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.910388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.822671 (E_RNA) where: Base-Base interactions energy: -1162.658 where: short stacking energy: -475.378 Base-Backbone interact. energy: -4.970 local terms energy: -457.194108 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -89.161 flat angles C4'-P-C4' energy: -95.650 flat angles P-C4'-P energy: -68.165 tors. eta vs tors. theta energy: -134.211 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1513.702552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.702552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.451454 (E_RNA) where: Base-Base interactions energy: -1072.988 where: short stacking energy: -442.553 Base-Backbone interact. energy: -2.836 local terms energy: -439.627581 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -84.111 flat angles C4'-P-C4' energy: -97.403 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -129.248 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1510.057773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.057773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.622406 (E_RNA) where: Base-Base interactions energy: -1072.297 where: short stacking energy: -440.608 Base-Backbone interact. energy: 2.157 local terms energy: -441.481957 where: bonds (distance) C4'-P energy: -82.733 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -91.800 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -122.415 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1455.094385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.094385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.714431 (E_RNA) where: Base-Base interactions energy: -1026.046 where: short stacking energy: -406.498 Base-Backbone interact. energy: -0.232 local terms energy: -429.436378 where: bonds (distance) C4'-P energy: -78.491 bonds (distance) P-C4' energy: -79.508 flat angles C4'-P-C4' energy: -88.152 flat angles P-C4'-P energy: -67.499 tors. eta vs tors. theta energy: -115.787 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1433.142570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.142570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.748055 (E_RNA) where: Base-Base interactions energy: -1044.704 where: short stacking energy: -404.645 Base-Backbone interact. energy: 0.527 local terms energy: -390.571518 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -86.840 flat angles P-C4'-P energy: -58.933 tors. eta vs tors. theta energy: -119.296 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1331.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.263062 (E_RNA) where: Base-Base interactions energy: -952.773 where: short stacking energy: -399.851 Base-Backbone interact. energy: 0.203 local terms energy: -381.692885 where: bonds (distance) C4'-P energy: -68.349 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -111.584 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1301.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.026221 (E_RNA) where: Base-Base interactions energy: -919.299 where: short stacking energy: -363.005 Base-Backbone interact. energy: -1.699 local terms energy: -384.028245 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -81.958 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -92.205 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1294.608587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.608587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.989372 (E_RNA) where: Base-Base interactions energy: -918.120 where: short stacking energy: -365.594 Base-Backbone interact. energy: 4.109 local terms energy: -385.978056 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -80.267 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -114.744 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1175.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.705101 (E_RNA) where: Base-Base interactions energy: -830.331 where: short stacking energy: -337.091 Base-Backbone interact. energy: -0.589 local terms energy: -356.784982 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -76.262 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: 12.668 (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: 134 Temperature: 0.900000 Total energy: -1648.890104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.890104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.570070 (E_RNA) where: Base-Base interactions energy: -1184.734 where: short stacking energy: -490.856 Base-Backbone interact. energy: -1.353 local terms energy: -464.483266 where: bonds (distance) C4'-P energy: -79.045 bonds (distance) P-C4' energy: -84.168 flat angles C4'-P-C4' energy: -101.787 flat angles P-C4'-P energy: -65.441 tors. eta vs tors. theta energy: -134.044 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1590.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.052677 (E_RNA) where: Base-Base interactions energy: -1128.870 where: short stacking energy: -462.995 Base-Backbone interact. energy: -1.700 local terms energy: -462.482108 where: bonds (distance) C4'-P energy: -87.324 bonds (distance) P-C4' energy: -91.035 flat angles C4'-P-C4' energy: -99.835 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -129.019 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1530.062160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.062160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.033774 (E_RNA) where: Base-Base interactions energy: -1081.546 where: short stacking energy: -449.343 Base-Backbone interact. energy: -2.098 local terms energy: -447.389609 where: bonds (distance) C4'-P energy: -92.005 bonds (distance) P-C4' energy: -73.966 flat angles C4'-P-C4' energy: -87.238 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: -127.313 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: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1494.628189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.628189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.350962 (E_RNA) where: Base-Base interactions energy: -1064.600 where: short stacking energy: -444.141 Base-Backbone interact. energy: -0.885 local terms energy: -430.866069 where: bonds (distance) C4'-P energy: -82.620 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -85.821 flat angles P-C4'-P energy: -65.029 tors. eta vs tors. theta energy: -124.893 Dist. restrs. and SS energy: 1.723 (S_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: 134 Temperature: 1.100000 Total energy: -1454.747845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.380795 (E_RNA) where: Base-Base interactions energy: -1044.016 where: short stacking energy: -426.007 Base-Backbone interact. energy: -2.023 local terms energy: -410.341717 where: bonds (distance) C4'-P energy: -74.799 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -124.412 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1436.336429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.336429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.780340 (E_RNA) where: Base-Base interactions energy: -1037.093 where: short stacking energy: -438.383 Base-Backbone interact. energy: -1.031 local terms energy: -400.656833 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -94.082 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -120.993 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1354.234881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.234881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.644317 (E_RNA) where: Base-Base interactions energy: -957.674 where: short stacking energy: -387.582 Base-Backbone interact. energy: -3.695 local terms energy: -395.275556 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -78.581 flat angles C4'-P-C4' energy: -92.012 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -105.862 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1314.345378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.345378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.293199 (E_RNA) where: Base-Base interactions energy: -944.996 where: short stacking energy: -389.894 Base-Backbone interact. energy: -0.305 local terms energy: -370.992232 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -77.752 flat angles C4'-P-C4' energy: -79.047 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: 1.948 (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: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1237.566831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.566831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.939204 (E_RNA) where: Base-Base interactions energy: -879.659 where: short stacking energy: -349.673 Base-Backbone interact. energy: -3.451 local terms energy: -364.829433 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -98.850 Dist. restrs. and SS energy: 10.372 (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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1190.935145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.935145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.793416 (E_RNA) where: Base-Base interactions energy: -848.694 where: short stacking energy: -338.827 Base-Backbone interact. energy: 0.452 local terms energy: -356.551881 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -94.760 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1640.002856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.002856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.254202 (E_RNA) where: Base-Base interactions energy: -1174.577 where: short stacking energy: -474.715 Base-Backbone interact. energy: -2.316 local terms energy: -464.361384 where: bonds (distance) C4'-P energy: -78.448 bonds (distance) P-C4' energy: -80.912 flat angles C4'-P-C4' energy: -101.372 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -133.145 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1570.703610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.703610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.542524 (E_RNA) where: Base-Base interactions energy: -1116.668 where: short stacking energy: -468.464 Base-Backbone interact. energy: 5.872 local terms energy: -461.746257 where: bonds (distance) C4'-P energy: -84.362 bonds (distance) P-C4' energy: -93.289 flat angles C4'-P-C4' energy: -89.923 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -124.954 Dist. restrs. and SS energy: 1.839 (S_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: 135 Temperature: 1.000000 Total energy: -1523.152009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.152009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.400380 (E_RNA) where: Base-Base interactions energy: -1083.362 where: short stacking energy: -452.369 Base-Backbone interact. energy: 0.833 local terms energy: -442.871349 where: bonds (distance) C4'-P energy: -78.257 bonds (distance) P-C4' energy: -83.359 flat angles C4'-P-C4' energy: -94.624 flat angles P-C4'-P energy: -62.630 tors. eta vs tors. theta energy: -124.002 Dist. restrs. and SS energy: 2.248 (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: 135 Temperature: 1.050000 Total energy: -1528.377776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.377776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.496628 (E_RNA) where: Base-Base interactions energy: -1093.306 where: short stacking energy: -440.630 Base-Backbone interact. energy: -1.351 local terms energy: -434.838855 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -86.451 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -64.524 tors. eta vs tors. theta energy: -121.249 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1456.857196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.857196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.146144 (E_RNA) where: Base-Base interactions energy: -1037.215 where: short stacking energy: -419.345 Base-Backbone interact. energy: 0.728 local terms energy: -421.659252 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -76.306 flat angles C4'-P-C4' energy: -84.013 flat angles P-C4'-P energy: -60.811 tors. eta vs tors. theta energy: -124.281 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1440.205965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.205965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.346612 (E_RNA) where: Base-Base interactions energy: -1014.114 where: short stacking energy: -425.701 Base-Backbone interact. energy: 2.355 local terms energy: -431.587809 where: bonds (distance) C4'-P energy: -82.320 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -88.760 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -129.657 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1397.268749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.268749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.546836 (E_RNA) where: Base-Base interactions energy: -1011.129 where: short stacking energy: -406.637 Base-Backbone interact. energy: 0.968 local terms energy: -394.385741 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -86.746 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -54.598 tors. eta vs tors. theta energy: -116.514 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1289.407101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.407101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.509428 (E_RNA) where: Base-Base interactions energy: -910.903 where: short stacking energy: -368.299 Base-Backbone interact. energy: 0.078 local terms energy: -388.684339 where: bonds (distance) C4'-P energy: -80.676 bonds (distance) P-C4' energy: -70.170 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -99.686 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1288.023359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.023359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.756998 (E_RNA) where: Base-Base interactions energy: -934.532 where: short stacking energy: -380.955 Base-Backbone interact. energy: -2.289 local terms energy: -352.935556 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -101.592 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1172.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.613356 (E_RNA) where: Base-Base interactions energy: -838.090 where: short stacking energy: -357.271 Base-Backbone interact. energy: -2.015 local terms energy: -350.508676 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -78.784 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 18.491 (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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1651.114306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.114306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.920863 (E_RNA) where: Base-Base interactions energy: -1168.571 where: short stacking energy: -466.838 Base-Backbone interact. energy: -3.261 local terms energy: -480.088284 where: bonds (distance) C4'-P energy: -87.502 bonds (distance) P-C4' energy: -88.875 flat angles C4'-P-C4' energy: -101.017 flat angles P-C4'-P energy: -68.634 tors. eta vs tors. theta energy: -134.060 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1559.267460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.267460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.218180 (E_RNA) where: Base-Base interactions energy: -1103.434 where: short stacking energy: -456.484 Base-Backbone interact. energy: -0.777 local terms energy: -456.007207 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -91.703 flat angles C4'-P-C4' energy: -95.159 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -126.331 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1546.888301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.888301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.230015 (E_RNA) where: Base-Base interactions energy: -1094.380 where: short stacking energy: -436.340 Base-Backbone interact. energy: -2.358 local terms energy: -450.492393 where: bonds (distance) C4'-P energy: -85.620 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -94.507 flat angles P-C4'-P energy: -70.043 tors. eta vs tors. theta energy: -130.195 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: 136 Temperature: 1.050000 Total energy: -1514.205819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.205819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.019787 (E_RNA) where: Base-Base interactions energy: -1084.157 where: short stacking energy: -445.237 Base-Backbone interact. energy: -1.243 local terms energy: -429.619704 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -92.990 flat angles P-C4'-P energy: -69.228 tors. eta vs tors. theta energy: -120.373 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1479.563982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.563982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.351490 (E_RNA) where: Base-Base interactions energy: -1057.672 where: short stacking energy: -428.860 Base-Backbone interact. energy: -1.688 local terms energy: -421.991375 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -74.140 flat angles C4'-P-C4' energy: -98.628 flat angles P-C4'-P energy: -60.146 tors. eta vs tors. theta energy: -118.842 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1448.172632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.172632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.312988 (E_RNA) where: Base-Base interactions energy: -1058.099 where: short stacking energy: -423.000 Base-Backbone interact. energy: 0.732 local terms energy: -395.945359 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -86.732 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -119.428 Dist. restrs. and SS energy: 5.140 (S_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: 136 Temperature: 1.200000 Total energy: -1308.471453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.471453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.938691 (E_RNA) where: Base-Base interactions energy: -951.800 where: short stacking energy: -379.351 Base-Backbone interact. energy: 1.221 local terms energy: -366.359320 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -102.924 Dist. restrs. and SS energy: 8.467 (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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1307.621557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.621557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.264252 (E_RNA) where: Base-Base interactions energy: -938.601 where: short stacking energy: -375.878 Base-Backbone interact. energy: 2.089 local terms energy: -381.752609 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -83.532 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -96.166 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1198.160334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.160334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.141086 (E_RNA) where: Base-Base interactions energy: -890.569 where: short stacking energy: -342.525 Base-Backbone interact. energy: 2.387 local terms energy: -316.958508 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -71.471 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: 6.981 (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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1238.378264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.378264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.062653 (E_RNA) where: Base-Base interactions energy: -897.448 where: short stacking energy: -346.554 Base-Backbone interact. energy: 0.528 local terms energy: -347.142932 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -80.257 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -89.217 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1635.602571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.602571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.929096 (E_RNA) where: Base-Base interactions energy: -1167.028 where: short stacking energy: -458.406 Base-Backbone interact. energy: -2.087 local terms energy: -467.814172 where: bonds (distance) C4'-P energy: -85.761 bonds (distance) P-C4' energy: -83.028 flat angles C4'-P-C4' energy: -97.851 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -131.064 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1572.480382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.480382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.772732 (E_RNA) where: Base-Base interactions energy: -1124.756 where: short stacking energy: -445.577 Base-Backbone interact. energy: 0.043 local terms energy: -449.059374 where: bonds (distance) C4'-P energy: -70.454 bonds (distance) P-C4' energy: -88.280 flat angles C4'-P-C4' energy: -97.614 flat angles P-C4'-P energy: -64.806 tors. eta vs tors. theta energy: -127.905 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1546.782762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.782762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.530428 (E_RNA) where: Base-Base interactions energy: -1102.895 where: short stacking energy: -460.734 Base-Backbone interact. energy: -1.133 local terms energy: -443.502202 where: bonds (distance) C4'-P energy: -81.247 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -102.151 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -127.536 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1505.365641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.365641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.617614 (E_RNA) where: Base-Base interactions energy: -1085.212 where: short stacking energy: -444.660 Base-Backbone interact. energy: -0.863 local terms energy: -420.542565 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -81.105 flat angles C4'-P-C4' energy: -88.373 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1438.386874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.386874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.152033 (E_RNA) where: Base-Base interactions energy: -1038.803 where: short stacking energy: -429.967 Base-Backbone interact. energy: -0.858 local terms energy: -405.490966 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -88.764 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -118.766 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1458.012370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.012370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.317727 (E_RNA) where: Base-Base interactions energy: -1044.485 where: short stacking energy: -440.475 Base-Backbone interact. energy: 2.347 local terms energy: -417.180466 where: bonds (distance) C4'-P energy: -80.835 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -86.234 flat angles P-C4'-P energy: -58.949 tors. eta vs tors. theta energy: -119.997 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1325.689993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.689993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.322774 (E_RNA) where: Base-Base interactions energy: -971.884 where: short stacking energy: -408.562 Base-Backbone interact. energy: 0.507 local terms energy: -362.945968 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -87.368 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -108.539 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1335.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.083455 (E_RNA) where: Base-Base interactions energy: -977.790 where: short stacking energy: -393.134 Base-Backbone interact. energy: -2.333 local terms energy: -363.960301 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -99.542 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1244.358219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.358219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.012232 (E_RNA) where: Base-Base interactions energy: -912.351 where: short stacking energy: -356.064 Base-Backbone interact. energy: 3.662 local terms energy: -341.323703 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: 5.654 (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: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1219.140163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.140163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.364598 (E_RNA) where: Base-Base interactions energy: -864.011 where: short stacking energy: -333.101 Base-Backbone interact. energy: -1.021 local terms energy: -358.333424 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 4.224 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1650.624104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.624104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.358556 (E_RNA) where: Base-Base interactions energy: -1173.893 where: short stacking energy: -481.856 Base-Backbone interact. energy: -2.008 local terms energy: -475.457396 where: bonds (distance) C4'-P energy: -79.742 bonds (distance) P-C4' energy: -89.458 flat angles C4'-P-C4' energy: -101.548 flat angles P-C4'-P energy: -70.979 tors. eta vs tors. theta energy: -133.730 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1572.625351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.625351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.395791 (E_RNA) where: Base-Base interactions energy: -1104.096 where: short stacking energy: -451.968 Base-Backbone interact. energy: -1.753 local terms energy: -467.546292 where: bonds (distance) C4'-P energy: -90.204 bonds (distance) P-C4' energy: -85.034 flat angles C4'-P-C4' energy: -96.441 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -125.985 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1543.351196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.351196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.685985 (E_RNA) where: Base-Base interactions energy: -1097.340 where: short stacking energy: -458.167 Base-Backbone interact. energy: -1.280 local terms energy: -445.065584 where: bonds (distance) C4'-P energy: -76.019 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -131.405 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1497.999360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.999360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.468815 (E_RNA) where: Base-Base interactions energy: -1050.411 where: short stacking energy: -418.280 Base-Backbone interact. energy: -1.539 local terms energy: -447.518770 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -83.542 flat angles C4'-P-C4' energy: -103.087 flat angles P-C4'-P energy: -62.662 tors. eta vs tors. theta energy: -127.187 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1440.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.597682 (E_RNA) where: Base-Base interactions energy: -1014.771 where: short stacking energy: -420.641 Base-Backbone interact. energy: -1.385 local terms energy: -425.440961 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -86.408 flat angles C4'-P-C4' energy: -92.173 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -117.336 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1486.885233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.885233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.902737 (E_RNA) where: Base-Base interactions energy: -1061.737 where: short stacking energy: -413.895 Base-Backbone interact. energy: 2.398 local terms energy: -430.563613 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -122.415 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1392.789260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.789260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.490302 (E_RNA) where: Base-Base interactions energy: -1026.441 where: short stacking energy: -393.933 Base-Backbone interact. energy: -3.108 local terms energy: -364.941175 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -84.789 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -108.418 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1268.525388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.525388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.647241 (E_RNA) where: Base-Base interactions energy: -909.762 where: short stacking energy: -365.871 Base-Backbone interact. energy: -4.792 local terms energy: -365.093156 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -66.508 tors. eta vs tors. theta energy: -99.907 Dist. restrs. and SS energy: 11.122 (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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1264.152492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.152492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.977321 (E_RNA) where: Base-Base interactions energy: -920.278 where: short stacking energy: -341.423 Base-Backbone interact. energy: 6.493 local terms energy: -358.192071 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -83.643 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1213.943960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.943960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.797718 (E_RNA) where: Base-Base interactions energy: -889.506 where: short stacking energy: -342.462 Base-Backbone interact. energy: 1.812 local terms energy: -331.103493 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -74.495 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: 4.854 (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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1628.453424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.453424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.273967 (E_RNA) where: Base-Base interactions energy: -1173.867 where: short stacking energy: -459.367 Base-Backbone interact. energy: 0.836 local terms energy: -456.242850 where: bonds (distance) C4'-P energy: -80.010 bonds (distance) P-C4' energy: -80.375 flat angles C4'-P-C4' energy: -99.111 flat angles P-C4'-P energy: -68.913 tors. eta vs tors. theta energy: -127.833 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1584.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.027271 (E_RNA) where: Base-Base interactions energy: -1131.044 where: short stacking energy: -455.978 Base-Backbone interact. energy: 0.628 local terms energy: -455.610976 where: bonds (distance) C4'-P energy: -77.052 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -65.433 tors. eta vs tors. theta energy: -126.926 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1552.638336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.638336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.313626 (E_RNA) where: Base-Base interactions energy: -1108.474 where: short stacking energy: -442.351 Base-Backbone interact. energy: 0.032 local terms energy: -444.872420 where: bonds (distance) C4'-P energy: -77.641 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -92.732 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -134.292 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1547.073357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.073357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.789957 (E_RNA) where: Base-Base interactions energy: -1108.561 where: short stacking energy: -470.297 Base-Backbone interact. energy: -0.889 local terms energy: -438.340206 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -103.346 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -131.558 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: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1453.215330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.215330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.601093 (E_RNA) where: Base-Base interactions energy: -1041.448 where: short stacking energy: -426.424 Base-Backbone interact. energy: -1.806 local terms energy: -413.346621 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -121.705 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1468.950955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.950955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.347801 (E_RNA) where: Base-Base interactions energy: -1073.737 where: short stacking energy: -411.758 Base-Backbone interact. energy: 3.297 local terms energy: -401.907754 where: bonds (distance) C4'-P energy: -79.301 bonds (distance) P-C4' energy: -70.355 flat angles C4'-P-C4' energy: -79.221 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -123.893 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1373.242981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.242981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.013909 (E_RNA) where: Base-Base interactions energy: -982.518 where: short stacking energy: -385.704 Base-Backbone interact. energy: -1.845 local terms energy: -390.651278 where: bonds (distance) C4'-P energy: -68.646 bonds (distance) P-C4' energy: -83.646 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -99.062 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1263.795949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.795949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.034819 (E_RNA) where: Base-Base interactions energy: -883.729 where: short stacking energy: -358.508 Base-Backbone interact. energy: -2.183 local terms energy: -384.123023 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -91.702 flat angles P-C4'-P energy: -58.125 tors. eta vs tors. theta energy: -92.357 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1237.213262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.213262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.285703 (E_RNA) where: Base-Base interactions energy: -899.367 where: short stacking energy: -362.958 Base-Backbone interact. energy: 1.996 local terms energy: -349.914721 where: bonds (distance) C4'-P energy: -69.223 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -78.911 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -94.368 Dist. restrs. and SS energy: 10.072 (S_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: 139 Temperature: 1.350000 Total energy: -1226.428778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.428778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.129960 (E_RNA) where: Base-Base interactions energy: -878.489 where: short stacking energy: -340.235 Base-Backbone interact. energy: -2.534 local terms energy: -347.106925 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -75.668 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -78.603 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1657.551352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.551352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.688439 (E_RNA) where: Base-Base interactions energy: -1188.040 where: short stacking energy: -485.092 Base-Backbone interact. energy: 0.210 local terms energy: -470.858134 where: bonds (distance) C4'-P energy: -85.744 bonds (distance) P-C4' energy: -87.055 flat angles C4'-P-C4' energy: -102.160 flat angles P-C4'-P energy: -64.305 tors. eta vs tors. theta energy: -131.594 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1557.149426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.149426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.491458 (E_RNA) where: Base-Base interactions energy: -1099.265 where: short stacking energy: -435.777 Base-Backbone interact. energy: -0.087 local terms energy: -458.139583 where: bonds (distance) C4'-P energy: -81.728 bonds (distance) P-C4' energy: -87.464 flat angles C4'-P-C4' energy: -93.658 flat angles P-C4'-P energy: -70.589 tors. eta vs tors. theta energy: -124.700 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1548.308401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.308401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.037661 (E_RNA) where: Base-Base interactions energy: -1106.355 where: short stacking energy: -470.979 Base-Backbone interact. energy: -1.452 local terms energy: -441.230171 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -79.122 flat angles C4'-P-C4' energy: -92.358 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -132.720 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1487.143539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.143539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.006169 (E_RNA) where: Base-Base interactions energy: -1062.034 where: short stacking energy: -442.716 Base-Backbone interact. energy: -2.052 local terms energy: -424.920689 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -92.897 flat angles P-C4'-P energy: -59.737 tors. eta vs tors. theta energy: -124.426 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1460.612087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.876750 (E_RNA) where: Base-Base interactions energy: -1053.051 where: short stacking energy: -425.313 Base-Backbone interact. energy: -0.766 local terms energy: -409.060444 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -84.706 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -119.875 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1403.899792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.899792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.405743 (E_RNA) where: Base-Base interactions energy: -1006.726 where: short stacking energy: -403.844 Base-Backbone interact. energy: -0.739 local terms energy: -397.940460 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -88.601 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -117.072 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1382.493697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.493697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.179743 (E_RNA) where: Base-Base interactions energy: -968.199 where: short stacking energy: -391.817 Base-Backbone interact. energy: 2.022 local terms energy: -418.003176 where: bonds (distance) C4'-P energy: -81.557 bonds (distance) P-C4' energy: -88.850 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -113.756 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1255.329201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.329201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.845989 (E_RNA) where: Base-Base interactions energy: -912.439 where: short stacking energy: -373.771 Base-Backbone interact. energy: 13.029 local terms energy: -361.436429 where: bonds (distance) C4'-P energy: -66.952 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -92.008 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1322.937159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.478255 (E_RNA) where: Base-Base interactions energy: -935.708 where: short stacking energy: -368.099 Base-Backbone interact. energy: 2.831 local terms energy: -394.600698 where: bonds (distance) C4'-P energy: -70.543 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -96.281 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -101.652 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1184.787106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.787106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.239870 (E_RNA) where: Base-Base interactions energy: -854.677 where: short stacking energy: -319.983 Base-Backbone interact. energy: 1.555 local terms energy: -337.117009 where: bonds (distance) C4'-P energy: -76.878 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -74.820 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1653.453493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.453493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.707634 (E_RNA) where: Base-Base interactions energy: -1182.319 where: short stacking energy: -487.577 Base-Backbone interact. energy: -1.194 local terms energy: -471.194673 where: bonds (distance) C4'-P energy: -90.432 bonds (distance) P-C4' energy: -77.986 flat angles C4'-P-C4' energy: -99.484 flat angles P-C4'-P energy: -69.052 tors. eta vs tors. theta energy: -134.241 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1568.092775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.092775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.617684 (E_RNA) where: Base-Base interactions energy: -1117.171 where: short stacking energy: -457.435 Base-Backbone interact. energy: -1.702 local terms energy: -449.744676 where: bonds (distance) C4'-P energy: -88.354 bonds (distance) P-C4' energy: -76.841 flat angles C4'-P-C4' energy: -100.260 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -126.199 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1568.090794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.090794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.997926 (E_RNA) where: Base-Base interactions energy: -1112.079 where: short stacking energy: -453.851 Base-Backbone interact. energy: 0.147 local terms energy: -457.065511 where: bonds (distance) C4'-P energy: -72.214 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -101.936 flat angles P-C4'-P energy: -69.736 tors. eta vs tors. theta energy: -133.718 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1528.527559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.527559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.884555 (E_RNA) where: Base-Base interactions energy: -1104.335 where: short stacking energy: -452.741 Base-Backbone interact. energy: -0.928 local terms energy: -424.621406 where: bonds (distance) C4'-P energy: -75.902 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -84.781 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -132.507 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1466.025095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.025095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.579087 (E_RNA) where: Base-Base interactions energy: -1050.266 where: short stacking energy: -436.461 Base-Backbone interact. energy: -0.304 local terms energy: -416.008686 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -86.289 flat angles P-C4'-P energy: -71.671 tors. eta vs tors. theta energy: -123.785 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: 141 Temperature: 1.150000 Total energy: -1383.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.759395 (E_RNA) where: Base-Base interactions energy: -989.925 where: short stacking energy: -380.455 Base-Backbone interact. energy: -3.219 local terms energy: -391.615537 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -82.031 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -107.541 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1376.595302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.595302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.250796 (E_RNA) where: Base-Base interactions energy: -1012.652 where: short stacking energy: -386.215 Base-Backbone interact. energy: -0.221 local terms energy: -366.378483 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -77.842 flat angles C4'-P-C4' energy: -87.397 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -100.858 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1340.038385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.038385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.629985 (E_RNA) where: Base-Base interactions energy: -959.987 where: short stacking energy: -380.577 Base-Backbone interact. energy: -2.128 local terms energy: -383.514921 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -87.033 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -102.550 Dist. restrs. and SS energy: 5.592 (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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1252.888595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.888595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.683870 (E_RNA) where: Base-Base interactions energy: -899.476 where: short stacking energy: -384.803 Base-Backbone interact. energy: -3.497 local terms energy: -359.710818 where: bonds (distance) C4'-P energy: -77.981 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -100.976 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1197.615973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.615973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.264104 (E_RNA) where: Base-Base interactions energy: -852.434 where: short stacking energy: -349.378 Base-Backbone interact. energy: -1.883 local terms energy: -349.947368 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1643.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.557528 (E_RNA) where: Base-Base interactions energy: -1162.673 where: short stacking energy: -475.521 Base-Backbone interact. energy: -0.931 local terms energy: -480.953874 where: bonds (distance) C4'-P energy: -88.694 bonds (distance) P-C4' energy: -91.434 flat angles C4'-P-C4' energy: -94.108 flat angles P-C4'-P energy: -76.952 tors. eta vs tors. theta energy: -129.767 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1576.223175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.223175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.134628 (E_RNA) where: Base-Base interactions energy: -1109.708 where: short stacking energy: -439.529 Base-Backbone interact. energy: -2.427 local terms energy: -465.999443 where: bonds (distance) C4'-P energy: -88.262 bonds (distance) P-C4' energy: -86.720 flat angles C4'-P-C4' energy: -95.182 flat angles P-C4'-P energy: -67.360 tors. eta vs tors. theta energy: -128.475 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1568.137311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.137311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.513367 (E_RNA) where: Base-Base interactions energy: -1117.980 where: short stacking energy: -462.569 Base-Backbone interact. energy: -1.168 local terms energy: -451.364844 where: bonds (distance) C4'-P energy: -82.397 bonds (distance) P-C4' energy: -79.370 flat angles C4'-P-C4' energy: -97.207 flat angles P-C4'-P energy: -61.973 tors. eta vs tors. theta energy: -130.417 Dist. restrs. and SS energy: 2.376 (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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1490.220209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.220209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.143554 (E_RNA) where: Base-Base interactions energy: -1068.293 where: short stacking energy: -440.572 Base-Backbone interact. energy: -1.233 local terms energy: -421.618342 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -98.112 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -123.953 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1422.287633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.287633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.773740 (E_RNA) where: Base-Base interactions energy: -995.413 where: short stacking energy: -407.721 Base-Backbone interact. energy: 3.982 local terms energy: -432.342497 where: bonds (distance) C4'-P energy: -81.276 bonds (distance) P-C4' energy: -82.363 flat angles C4'-P-C4' energy: -92.929 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1432.708246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.708246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.815689 (E_RNA) where: Base-Base interactions energy: -1030.657 where: short stacking energy: -418.708 Base-Backbone interact. energy: -0.568 local terms energy: -402.591132 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -87.130 flat angles C4'-P-C4' energy: -84.821 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -114.372 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1356.061261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.061261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.195793 (E_RNA) where: Base-Base interactions energy: -985.773 where: short stacking energy: -388.153 Base-Backbone interact. energy: 1.342 local terms energy: -372.765591 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -106.084 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1352.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.633327 (E_RNA) where: Base-Base interactions energy: -971.702 where: short stacking energy: -383.920 Base-Backbone interact. energy: -1.770 local terms energy: -383.160857 where: bonds (distance) C4'-P energy: -68.312 bonds (distance) P-C4' energy: -77.844 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -100.771 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1257.596745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.596745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.324952 (E_RNA) where: Base-Base interactions energy: -920.161 where: short stacking energy: -373.939 Base-Backbone interact. energy: 1.638 local terms energy: -352.801897 where: bonds (distance) C4'-P energy: -75.442 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -97.705 Dist. restrs. and SS energy: 13.728 (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: 142 Temperature: 1.350000 Total energy: -1250.213892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.213892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.801494 (E_RNA) where: Base-Base interactions energy: -900.000 where: short stacking energy: -347.561 Base-Backbone interact. energy: -1.895 local terms energy: -355.906007 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -79.225 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -57.661 tors. eta vs tors. theta energy: -91.349 Dist. restrs. and SS energy: 7.588 (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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1631.940017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.940017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.160867 (E_RNA) where: Base-Base interactions energy: -1163.590 where: short stacking energy: -483.874 Base-Backbone interact. energy: -1.383 local terms energy: -467.187627 where: bonds (distance) C4'-P energy: -77.144 bonds (distance) P-C4' energy: -83.980 flat angles C4'-P-C4' energy: -101.556 flat angles P-C4'-P energy: -65.205 tors. eta vs tors. theta energy: -139.303 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1565.474865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.176516 (E_RNA) where: Base-Base interactions energy: -1112.396 where: short stacking energy: -458.692 Base-Backbone interact. energy: -0.550 local terms energy: -454.230564 where: bonds (distance) C4'-P energy: -91.810 bonds (distance) P-C4' energy: -74.250 flat angles C4'-P-C4' energy: -95.050 flat angles P-C4'-P energy: -63.792 tors. eta vs tors. theta energy: -129.329 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1551.551741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.551741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.603793 (E_RNA) where: Base-Base interactions energy: -1109.792 where: short stacking energy: -446.018 Base-Backbone interact. energy: 0.003 local terms energy: -442.814594 where: bonds (distance) C4'-P energy: -94.126 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -122.532 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: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1516.761369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.761369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.974254 (E_RNA) where: Base-Base interactions energy: -1078.787 where: short stacking energy: -452.574 Base-Backbone interact. energy: -1.089 local terms energy: -438.098336 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -101.860 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -132.897 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1451.941156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.941156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.893289 (E_RNA) where: Base-Base interactions energy: -1038.077 where: short stacking energy: -428.586 Base-Backbone interact. energy: 0.886 local terms energy: -415.702536 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -92.500 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -118.320 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1436.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.227374 (E_RNA) where: Base-Base interactions energy: -1022.056 where: short stacking energy: -421.199 Base-Backbone interact. energy: -2.279 local terms energy: -417.892375 where: bonds (distance) C4'-P energy: -71.460 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -91.227 flat angles P-C4'-P energy: -64.518 tors. eta vs tors. theta energy: -119.031 Dist. restrs. and SS energy: 5.732 (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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1383.407642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.407642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.558798 (E_RNA) where: Base-Base interactions energy: -999.211 where: short stacking energy: -403.399 Base-Backbone interact. energy: -0.460 local terms energy: -384.887887 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -111.904 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1319.239985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.239985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.139721 (E_RNA) where: Base-Base interactions energy: -957.020 where: short stacking energy: -378.533 Base-Backbone interact. energy: -1.852 local terms energy: -365.267432 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -103.995 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1250.524681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.524681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.568163 (E_RNA) where: Base-Base interactions energy: -900.968 where: short stacking energy: -348.474 Base-Backbone interact. energy: 0.107 local terms energy: -359.707076 where: bonds (distance) C4'-P energy: -74.865 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -78.767 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1209.683926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.683926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.872102 (E_RNA) where: Base-Base interactions energy: -880.921 where: short stacking energy: -360.069 Base-Backbone interact. energy: 1.314 local terms energy: -339.265866 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -84.498 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 9.188 (S_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: 144 Temperature: 0.900000 Total energy: -1649.440869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.440869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.436306 (E_RNA) where: Base-Base interactions energy: -1181.446 where: short stacking energy: -485.005 Base-Backbone interact. energy: -0.997 local terms energy: -467.993413 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -91.382 flat angles C4'-P-C4' energy: -100.425 flat angles P-C4'-P energy: -70.157 tors. eta vs tors. theta energy: -133.979 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1564.490969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.490969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.917979 (E_RNA) where: Base-Base interactions energy: -1110.264 where: short stacking energy: -463.971 Base-Backbone interact. energy: -0.684 local terms energy: -455.969929 where: bonds (distance) C4'-P energy: -75.508 bonds (distance) P-C4' energy: -77.043 flat angles C4'-P-C4' energy: -98.152 flat angles P-C4'-P energy: -75.518 tors. eta vs tors. theta energy: -129.749 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: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1545.100733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.100733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.470333 (E_RNA) where: Base-Base interactions energy: -1103.790 where: short stacking energy: -450.872 Base-Backbone interact. energy: -0.676 local terms energy: -442.004498 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -96.362 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -120.010 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1535.360970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.360970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.573977 (E_RNA) where: Base-Base interactions energy: -1092.798 where: short stacking energy: -443.747 Base-Backbone interact. energy: -1.327 local terms energy: -442.449256 where: bonds (distance) C4'-P energy: -82.081 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -96.485 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -126.807 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1436.227693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.227693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.759797 (E_RNA) where: Base-Base interactions energy: -1030.013 where: short stacking energy: -431.346 Base-Backbone interact. energy: -1.482 local terms energy: -406.264884 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -73.177 flat angles C4'-P-C4' energy: -100.269 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -115.866 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1432.562102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.407493 (E_RNA) where: Base-Base interactions energy: -1040.612 where: short stacking energy: -421.501 Base-Backbone interact. energy: -0.511 local terms energy: -392.284177 where: bonds (distance) C4'-P energy: -75.033 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -87.776 flat angles P-C4'-P energy: -63.353 tors. eta vs tors. theta energy: -117.822 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1371.431108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.431108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.919333 (E_RNA) where: Base-Base interactions energy: -982.010 where: short stacking energy: -400.727 Base-Backbone interact. energy: -1.482 local terms energy: -389.426993 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -114.757 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1320.528372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.528372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.975880 (E_RNA) where: Base-Base interactions energy: -926.581 where: short stacking energy: -379.700 Base-Backbone interact. energy: -1.655 local terms energy: -395.740043 where: bonds (distance) C4'-P energy: -74.057 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -61.399 tors. eta vs tors. theta energy: -109.989 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1271.537492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.537492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.148641 (E_RNA) where: Base-Base interactions energy: -923.978 where: short stacking energy: -392.879 Base-Backbone interact. energy: 5.441 local terms energy: -361.611955 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -114.163 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1213.030375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.030375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.471456 (E_RNA) where: Base-Base interactions energy: -897.211 where: short stacking energy: -349.249 Base-Backbone interact. energy: 1.746 local terms energy: -323.006861 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -68.774 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -98.659 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1630.620753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.620753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.265506 (E_RNA) where: Base-Base interactions energy: -1184.363 where: short stacking energy: -467.025 Base-Backbone interact. energy: 0.225 local terms energy: -447.127381 where: bonds (distance) C4'-P energy: -84.194 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -125.737 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1558.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.301488 (E_RNA) where: Base-Base interactions energy: -1092.706 where: short stacking energy: -448.379 Base-Backbone interact. energy: -1.180 local terms energy: -465.415702 where: bonds (distance) C4'-P energy: -80.454 bonds (distance) P-C4' energy: -83.825 flat angles C4'-P-C4' energy: -102.461 flat angles P-C4'-P energy: -72.086 tors. eta vs tors. theta energy: -126.589 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1556.592568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.592568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.463889 (E_RNA) where: Base-Base interactions energy: -1103.021 where: short stacking energy: -466.124 Base-Backbone interact. energy: 0.195 local terms energy: -461.637706 where: bonds (distance) C4'-P energy: -76.775 bonds (distance) P-C4' energy: -95.457 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -67.018 tors. eta vs tors. theta energy: -127.236 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1504.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.690587 (E_RNA) where: Base-Base interactions energy: -1084.234 where: short stacking energy: -432.467 Base-Backbone interact. energy: 2.606 local terms energy: -424.062352 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -84.190 flat angles C4'-P-C4' energy: -91.155 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -126.139 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1431.492161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.492161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.668412 (E_RNA) where: Base-Base interactions energy: -1034.678 where: short stacking energy: -421.127 Base-Backbone interact. energy: -2.491 local terms energy: -396.499227 where: bonds (distance) C4'-P energy: -77.253 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -112.251 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1437.628401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.628401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.388088 (E_RNA) where: Base-Base interactions energy: -1041.509 where: short stacking energy: -432.672 Base-Backbone interact. energy: -0.756 local terms energy: -396.122760 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -77.311 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -117.041 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1333.755704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.755704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.541450 (E_RNA) where: Base-Base interactions energy: -958.095 where: short stacking energy: -383.770 Base-Backbone interact. energy: -1.402 local terms energy: -377.044591 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -94.258 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -98.935 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1298.902887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.902887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.901150 (E_RNA) where: Base-Base interactions energy: -913.320 where: short stacking energy: -375.372 Base-Backbone interact. energy: 0.702 local terms energy: -399.282975 where: bonds (distance) C4'-P energy: -76.118 bonds (distance) P-C4' energy: -76.668 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -104.105 Dist. restrs. and SS energy: 12.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1256.838536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.838536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.074066 (E_RNA) where: Base-Base interactions energy: -911.122 where: short stacking energy: -365.360 Base-Backbone interact. energy: 0.256 local terms energy: -350.208007 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -96.554 Dist. restrs. and SS energy: 4.236 (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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1184.164366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.164366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.849743 (E_RNA) where: Base-Base interactions energy: -892.398 where: short stacking energy: -353.142 Base-Backbone interact. energy: 3.483 local terms energy: -298.934986 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -89.246 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1628.803123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.803123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.962500 (E_RNA) where: Base-Base interactions energy: -1173.110 where: short stacking energy: -483.267 Base-Backbone interact. energy: 1.215 local terms energy: -458.067261 where: bonds (distance) C4'-P energy: -78.314 bonds (distance) P-C4' energy: -85.527 flat angles C4'-P-C4' energy: -94.642 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -130.452 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1570.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.889540 (E_RNA) where: Base-Base interactions energy: -1111.701 where: short stacking energy: -457.164 Base-Backbone interact. energy: -1.072 local terms energy: -459.117070 where: bonds (distance) C4'-P energy: -80.865 bonds (distance) P-C4' energy: -91.360 flat angles C4'-P-C4' energy: -99.853 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -122.071 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1533.482614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.482614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.408965 (E_RNA) where: Base-Base interactions energy: -1102.470 where: short stacking energy: -431.186 Base-Backbone interact. energy: -1.360 local terms energy: -431.578699 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -84.842 flat angles C4'-P-C4' energy: -90.731 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -128.967 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1515.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.522455 (E_RNA) where: Base-Base interactions energy: -1091.137 where: short stacking energy: -438.937 Base-Backbone interact. energy: -1.447 local terms energy: -427.939005 where: bonds (distance) C4'-P energy: -85.297 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -80.004 flat angles P-C4'-P energy: -55.830 tors. eta vs tors. theta energy: -129.270 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1459.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.967103 (E_RNA) where: Base-Base interactions energy: -1049.163 where: short stacking energy: -413.729 Base-Backbone interact. energy: 1.062 local terms energy: -413.866162 where: bonds (distance) C4'-P energy: -82.075 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -93.579 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -118.776 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1420.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.966737 (E_RNA) where: Base-Base interactions energy: -1025.039 where: short stacking energy: -403.144 Base-Backbone interact. energy: -1.317 local terms energy: -396.610524 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -85.144 flat angles P-C4'-P energy: -62.031 tors. eta vs tors. theta energy: -110.394 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1328.747008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.747008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.181967 (E_RNA) where: Base-Base interactions energy: -944.591 where: short stacking energy: -395.408 Base-Backbone interact. energy: -1.074 local terms energy: -384.517508 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -76.308 flat angles C4'-P-C4' energy: -89.680 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -100.616 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1306.470306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.470306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.520666 (E_RNA) where: Base-Base interactions energy: -966.191 where: short stacking energy: -368.573 Base-Backbone interact. energy: -2.219 local terms energy: -339.111040 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -77.841 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1204.106337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.106337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.777702 (E_RNA) where: Base-Base interactions energy: -850.938 where: short stacking energy: -341.230 Base-Backbone interact. energy: -0.759 local terms energy: -365.080981 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -87.050 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -50.798 tors. eta vs tors. theta energy: -87.098 Dist. restrs. and SS energy: 12.671 (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: 146 Temperature: 1.350000 Total energy: -1243.611232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.611232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.945331 (E_RNA) where: Base-Base interactions energy: -893.242 where: short stacking energy: -350.679 Base-Backbone interact. energy: -1.651 local terms energy: -353.052617 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -88.287 Dist. restrs. and SS energy: 4.334 (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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1627.562350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.562350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.985840 (E_RNA) where: Base-Base interactions energy: -1176.135 where: short stacking energy: -468.191 Base-Backbone interact. energy: -2.282 local terms energy: -449.569070 where: bonds (distance) C4'-P energy: -83.973 bonds (distance) P-C4' energy: -84.265 flat angles C4'-P-C4' energy: -96.280 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -125.408 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1581.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.724511 (E_RNA) where: Base-Base interactions energy: -1116.011 where: short stacking energy: -450.810 Base-Backbone interact. energy: -2.785 local terms energy: -463.928285 where: bonds (distance) C4'-P energy: -78.798 bonds (distance) P-C4' energy: -79.966 flat angles C4'-P-C4' energy: -95.938 flat angles P-C4'-P energy: -79.525 tors. eta vs tors. theta energy: -129.701 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1543.579238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.579238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.190607 (E_RNA) where: Base-Base interactions energy: -1127.233 where: short stacking energy: -454.256 Base-Backbone interact. energy: -0.210 local terms energy: -416.747364 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -102.558 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -123.395 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1512.317978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.317978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.558329 (E_RNA) where: Base-Base interactions energy: -1079.988 where: short stacking energy: -447.462 Base-Backbone interact. energy: -3.184 local terms energy: -431.386016 where: bonds (distance) C4'-P energy: -75.576 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -86.717 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -130.541 Dist. restrs. and SS energy: 2.240 (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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1479.186618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.186618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.913229 (E_RNA) where: Base-Base interactions energy: -1050.250 where: short stacking energy: -443.780 Base-Backbone interact. energy: -2.008 local terms energy: -429.654577 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -78.082 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -128.874 Dist. restrs. and SS energy: 2.727 (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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1415.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.293837 (E_RNA) where: Base-Base interactions energy: -1011.261 where: short stacking energy: -417.791 Base-Backbone interact. energy: -1.436 local terms energy: -403.596277 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -118.126 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1363.276902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.276902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.210922 (E_RNA) where: Base-Base interactions energy: -964.806 where: short stacking energy: -375.488 Base-Backbone interact. energy: -1.325 local terms energy: -400.079539 where: bonds (distance) C4'-P energy: -74.520 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -81.061 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -114.124 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1315.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.996550 (E_RNA) where: Base-Base interactions energy: -921.848 where: short stacking energy: -394.355 Base-Backbone interact. energy: 5.235 local terms energy: -401.384283 where: bonds (distance) C4'-P energy: -68.450 bonds (distance) P-C4' energy: -73.664 flat angles C4'-P-C4' energy: -82.544 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: 2.615 (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: 147 Temperature: 1.300000 Total energy: -1202.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.064527 (E_RNA) where: Base-Base interactions energy: -879.722 where: short stacking energy: -361.193 Base-Backbone interact. energy: -2.257 local terms energy: -333.085567 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -94.040 Dist. restrs. and SS energy: 12.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1228.802324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.802324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.506647 (E_RNA) where: Base-Base interactions energy: -894.451 where: short stacking energy: -361.220 Base-Backbone interact. energy: -0.256 local terms energy: -339.799760 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -74.193 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: 5.704 (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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1631.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.168685 (E_RNA) where: Base-Base interactions energy: -1169.026 where: short stacking energy: -480.936 Base-Backbone interact. energy: 3.944 local terms energy: -467.086781 where: bonds (distance) C4'-P energy: -89.122 bonds (distance) P-C4' energy: -78.227 flat angles C4'-P-C4' energy: -104.686 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -132.188 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1587.009473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.009473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.559686 (E_RNA) where: Base-Base interactions energy: -1126.422 where: short stacking energy: -472.259 Base-Backbone interact. energy: -1.445 local terms energy: -461.692946 where: bonds (distance) C4'-P energy: -82.593 bonds (distance) P-C4' energy: -87.924 flat angles C4'-P-C4' energy: -100.717 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -136.019 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1579.465849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.465849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.026003 (E_RNA) where: Base-Base interactions energy: -1128.701 where: short stacking energy: -456.382 Base-Backbone interact. energy: -1.260 local terms energy: -450.064777 where: bonds (distance) C4'-P energy: -77.396 bonds (distance) P-C4' energy: -82.273 flat angles C4'-P-C4' energy: -94.986 flat angles P-C4'-P energy: -71.097 tors. eta vs tors. theta energy: -124.314 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1494.515913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.515913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.004770 (E_RNA) where: Base-Base interactions energy: -1067.975 where: short stacking energy: -437.715 Base-Backbone interact. energy: -1.949 local terms energy: -426.081111 where: bonds (distance) C4'-P energy: -88.025 bonds (distance) P-C4' energy: -72.398 flat angles C4'-P-C4' energy: -90.621 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -121.085 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1450.978411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.978411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.952266 (E_RNA) where: Base-Base interactions energy: -1027.307 where: short stacking energy: -401.625 Base-Backbone interact. energy: -1.495 local terms energy: -424.150263 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -79.035 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -62.255 tors. eta vs tors. theta energy: -117.426 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1422.998583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.998583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.601407 (E_RNA) where: Base-Base interactions energy: -1038.831 where: short stacking energy: -407.070 Base-Backbone interact. energy: 0.207 local terms energy: -384.977646 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -68.798 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -116.618 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1349.536654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.536654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.602851 (E_RNA) where: Base-Base interactions energy: -970.238 where: short stacking energy: -377.765 Base-Backbone interact. energy: 0.304 local terms energy: -381.669178 where: bonds (distance) C4'-P energy: -78.554 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -98.960 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1305.306293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.306293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.538318 (E_RNA) where: Base-Base interactions energy: -939.989 where: short stacking energy: -384.463 Base-Backbone interact. energy: 3.559 local terms energy: -372.108707 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -83.105 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -98.510 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1251.123151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.123151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.109888 (E_RNA) where: Base-Base interactions energy: -933.839 where: short stacking energy: -369.689 Base-Backbone interact. energy: 0.024 local terms energy: -325.295474 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -55.243 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1272.726985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.146499 (E_RNA) where: Base-Base interactions energy: -905.064 where: short stacking energy: -357.053 Base-Backbone interact. energy: -0.402 local terms energy: -371.681094 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -71.438 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -97.395 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1642.097253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.097253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.555431 (E_RNA) where: Base-Base interactions energy: -1184.088 where: short stacking energy: -482.121 Base-Backbone interact. energy: -0.381 local terms energy: -458.086471 where: bonds (distance) C4'-P energy: -82.308 bonds (distance) P-C4' energy: -79.290 flat angles C4'-P-C4' energy: -96.478 flat angles P-C4'-P energy: -71.849 tors. eta vs tors. theta energy: -128.162 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1578.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.813697 (E_RNA) where: Base-Base interactions energy: -1113.671 where: short stacking energy: -464.872 Base-Backbone interact. energy: -1.802 local terms energy: -464.341386 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -95.384 flat angles C4'-P-C4' energy: -103.408 flat angles P-C4'-P energy: -66.048 tors. eta vs tors. theta energy: -132.492 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1552.577061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.577061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.957091 (E_RNA) where: Base-Base interactions energy: -1126.705 where: short stacking energy: -442.818 Base-Backbone interact. energy: 6.061 local terms energy: -433.313373 where: bonds (distance) C4'-P energy: -76.716 bonds (distance) P-C4' energy: -74.446 flat angles C4'-P-C4' energy: -94.847 flat angles P-C4'-P energy: -66.133 tors. eta vs tors. theta energy: -121.171 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1488.619326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.619326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.962382 (E_RNA) where: Base-Base interactions energy: -1072.078 where: short stacking energy: -435.025 Base-Backbone interact. energy: 4.022 local terms energy: -421.906569 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -87.562 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -125.207 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1462.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.811511 (E_RNA) where: Base-Base interactions energy: -1012.387 where: short stacking energy: -417.027 Base-Backbone interact. energy: -0.591 local terms energy: -450.833333 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -94.182 flat angles P-C4'-P energy: -71.155 tors. eta vs tors. theta energy: -128.074 Dist. restrs. and SS energy: 1.521 (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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1385.265609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.265609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.270140 (E_RNA) where: Base-Base interactions energy: -985.084 where: short stacking energy: -394.412 Base-Backbone interact. energy: -0.801 local terms energy: -400.384966 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -75.621 flat angles C4'-P-C4' energy: -86.345 flat angles P-C4'-P energy: -60.703 tors. eta vs tors. theta energy: -114.143 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1364.252284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.252284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.752275 (E_RNA) where: Base-Base interactions energy: -970.269 where: short stacking energy: -405.735 Base-Backbone interact. energy: -0.909 local terms energy: -395.573899 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -81.896 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -109.771 Dist. restrs. and SS energy: 2.500 (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: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1297.598156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.598156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.319074 (E_RNA) where: Base-Base interactions energy: -934.679 where: short stacking energy: -378.626 Base-Backbone interact. energy: -1.327 local terms energy: -364.312170 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -73.343 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -101.275 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1219.163299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.163299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.378391 (E_RNA) where: Base-Base interactions energy: -862.283 where: short stacking energy: -352.948 Base-Backbone interact. energy: -0.341 local terms energy: -362.754420 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1222.202070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.202070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.024729 (E_RNA) where: Base-Base interactions energy: -889.508 where: short stacking energy: -358.811 Base-Backbone interact. energy: -0.494 local terms energy: -337.022963 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -88.136 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1641.843130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.843130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.563198 (E_RNA) where: Base-Base interactions energy: -1174.480 where: short stacking energy: -472.086 Base-Backbone interact. energy: -0.378 local terms energy: -467.705134 where: bonds (distance) C4'-P energy: -85.587 bonds (distance) P-C4' energy: -85.437 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -73.161 tors. eta vs tors. theta energy: -125.594 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1589.920558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.920558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.432832 (E_RNA) where: Base-Base interactions energy: -1138.474 where: short stacking energy: -472.035 Base-Backbone interact. energy: -1.602 local terms energy: -452.356995 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -80.500 flat angles C4'-P-C4' energy: -103.514 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -138.028 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1573.718995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.718995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.845262 (E_RNA) where: Base-Base interactions energy: -1121.878 where: short stacking energy: -461.622 Base-Backbone interact. energy: -0.315 local terms energy: -452.652893 where: bonds (distance) C4'-P energy: -76.984 bonds (distance) P-C4' energy: -88.304 flat angles C4'-P-C4' energy: -94.215 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -128.018 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1489.611349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.611349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.518652 (E_RNA) where: Base-Base interactions energy: -1055.758 where: short stacking energy: -423.159 Base-Backbone interact. energy: 2.762 local terms energy: -437.522891 where: bonds (distance) C4'-P energy: -78.594 bonds (distance) P-C4' energy: -80.085 flat angles C4'-P-C4' energy: -94.495 flat angles P-C4'-P energy: -63.351 tors. eta vs tors. theta energy: -120.998 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1430.349381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.349381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.041098 (E_RNA) where: Base-Base interactions energy: -1054.152 where: short stacking energy: -436.370 Base-Backbone interact. energy: -1.825 local terms energy: -379.064603 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -123.013 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1408.564026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.564026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.739185 (E_RNA) where: Base-Base interactions energy: -1008.982 where: short stacking energy: -420.526 Base-Backbone interact. energy: 0.308 local terms energy: -401.065389 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -78.534 flat angles C4'-P-C4' energy: -87.171 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -114.593 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1347.100512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.100512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.104768 (E_RNA) where: Base-Base interactions energy: -973.420 where: short stacking energy: -383.071 Base-Backbone interact. energy: -0.945 local terms energy: -376.739997 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -111.007 Dist. restrs. and SS energy: 4.004 (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: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1301.581099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.581099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.660681 (E_RNA) where: Base-Base interactions energy: -938.029 where: short stacking energy: -406.439 Base-Backbone interact. energy: -3.152 local terms energy: -364.479218 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -105.530 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1240.223072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.223072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.221597 (E_RNA) where: Base-Base interactions energy: -899.559 where: short stacking energy: -353.037 Base-Backbone interact. energy: -3.039 local terms energy: -343.622782 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -77.203 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -85.740 Dist. restrs. and SS energy: 5.999 (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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1237.699037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.988766 (E_RNA) where: Base-Base interactions energy: -901.695 where: short stacking energy: -359.419 Base-Backbone interact. energy: -6.035 local terms energy: -332.259193 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -86.898 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1630.813777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.813777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.590154 (E_RNA) where: Base-Base interactions energy: -1165.530 where: short stacking energy: -472.124 Base-Backbone interact. energy: -1.911 local terms energy: -464.149073 where: bonds (distance) C4'-P energy: -86.980 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -98.650 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -136.621 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1593.799208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.799208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.977620 (E_RNA) where: Base-Base interactions energy: -1131.050 where: short stacking energy: -442.435 Base-Backbone interact. energy: 0.669 local terms energy: -464.597018 where: bonds (distance) C4'-P energy: -86.133 bonds (distance) P-C4' energy: -88.444 flat angles C4'-P-C4' energy: -92.704 flat angles P-C4'-P energy: -65.275 tors. eta vs tors. theta energy: -132.040 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1554.987716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.987716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.955493 (E_RNA) where: Base-Base interactions energy: -1106.108 where: short stacking energy: -464.447 Base-Backbone interact. energy: -0.765 local terms energy: -449.082214 where: bonds (distance) C4'-P energy: -78.078 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -94.594 flat angles P-C4'-P energy: -63.850 tors. eta vs tors. theta energy: -130.649 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1485.704427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.704427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.569428 (E_RNA) where: Base-Base interactions energy: -1061.805 where: short stacking energy: -439.297 Base-Backbone interact. energy: 1.373 local terms energy: -431.137761 where: bonds (distance) C4'-P energy: -74.984 bonds (distance) P-C4' energy: -73.587 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -59.353 tors. eta vs tors. theta energy: -128.042 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1480.456190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.456190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.497859 (E_RNA) where: Base-Base interactions energy: -1065.709 where: short stacking energy: -430.348 Base-Backbone interact. energy: -1.430 local terms energy: -414.358793 where: bonds (distance) C4'-P energy: -68.424 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -118.300 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1377.331121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.331121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.363871 (E_RNA) where: Base-Base interactions energy: -988.135 where: short stacking energy: -407.330 Base-Backbone interact. energy: -1.185 local terms energy: -400.044145 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -73.973 flat angles C4'-P-C4' energy: -93.540 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -110.551 Dist. restrs. and SS energy: 12.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1385.148759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.148759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.619048 (E_RNA) where: Base-Base interactions energy: -1009.649 where: short stacking energy: -399.674 Base-Backbone interact. energy: -2.794 local terms energy: -377.176131 where: bonds (distance) C4'-P energy: -69.127 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -89.584 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -110.660 Dist. restrs. and SS energy: 4.470 (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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1293.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.684764 (E_RNA) where: Base-Base interactions energy: -956.069 where: short stacking energy: -386.939 Base-Backbone interact. energy: 0.089 local terms energy: -338.704312 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -99.344 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1227.134902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.134902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.595844 (E_RNA) where: Base-Base interactions energy: -912.252 where: short stacking energy: -352.887 Base-Backbone interact. energy: 4.578 local terms energy: -327.922283 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1264.773407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.773407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.753143 (E_RNA) where: Base-Base interactions energy: -900.669 where: short stacking energy: -355.991 Base-Backbone interact. energy: -1.358 local terms energy: -375.725767 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -89.992 Dist. restrs. and SS energy: 12.980 (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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1616.718522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.718522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.793381 (E_RNA) where: Base-Base interactions energy: -1139.530 where: short stacking energy: -464.055 Base-Backbone interact. energy: 0.126 local terms energy: -478.389380 where: bonds (distance) C4'-P energy: -88.646 bonds (distance) P-C4' energy: -88.186 flat angles C4'-P-C4' energy: -101.350 flat angles P-C4'-P energy: -68.140 tors. eta vs tors. theta energy: -132.067 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1592.777682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.777682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.912362 (E_RNA) where: Base-Base interactions energy: -1121.922 where: short stacking energy: -464.797 Base-Backbone interact. energy: -3.073 local terms energy: -468.917178 where: bonds (distance) C4'-P energy: -80.561 bonds (distance) P-C4' energy: -83.778 flat angles C4'-P-C4' energy: -96.339 flat angles P-C4'-P energy: -66.524 tors. eta vs tors. theta energy: -141.714 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1534.765118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.765118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.662126 (E_RNA) where: Base-Base interactions energy: -1089.118 where: short stacking energy: -450.484 Base-Backbone interact. energy: -1.430 local terms energy: -445.114252 where: bonds (distance) C4'-P energy: -90.865 bonds (distance) P-C4' energy: -88.524 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -124.759 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1512.480935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.480935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.674687 (E_RNA) where: Base-Base interactions energy: -1054.320 where: short stacking energy: -424.055 Base-Backbone interact. energy: -1.162 local terms energy: -458.192779 where: bonds (distance) C4'-P energy: -88.122 bonds (distance) P-C4' energy: -87.409 flat angles C4'-P-C4' energy: -100.096 flat angles P-C4'-P energy: -60.711 tors. eta vs tors. theta energy: -121.855 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1415.142817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.142817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.735065 (E_RNA) where: Base-Base interactions energy: -1004.071 where: short stacking energy: -400.006 Base-Backbone interact. energy: -0.183 local terms energy: -415.481240 where: bonds (distance) C4'-P energy: -71.058 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -112.209 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1441.182877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.182877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.652703 (E_RNA) where: Base-Base interactions energy: -1039.526 where: short stacking energy: -429.679 Base-Backbone interact. energy: 1.121 local terms energy: -405.248286 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -88.495 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -121.049 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1388.771970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.771970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.086734 (E_RNA) where: Base-Base interactions energy: -996.280 where: short stacking energy: -403.282 Base-Backbone interact. energy: -0.653 local terms energy: -396.154152 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1314.928139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.928139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.279831 (E_RNA) where: Base-Base interactions energy: -950.157 where: short stacking energy: -365.152 Base-Backbone interact. energy: -0.980 local terms energy: -366.142387 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -56.152 tors. eta vs tors. theta energy: -103.961 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1308.103543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.103543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.182119 (E_RNA) where: Base-Base interactions energy: -926.079 where: short stacking energy: -356.665 Base-Backbone interact. energy: -0.773 local terms energy: -388.329839 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -77.225 flat angles C4'-P-C4' energy: -95.327 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -95.067 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1147.960519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.960519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.969388 (E_RNA) where: Base-Base interactions energy: -865.123 where: short stacking energy: -343.670 Base-Backbone interact. energy: -2.774 local terms energy: -290.072271 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -86.494 Dist. restrs. and SS energy: 10.009 (S_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: -1633.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.678244 (E_RNA) where: Base-Base interactions energy: -1169.010 where: short stacking energy: -456.250 Base-Backbone interact. energy: -1.610 local terms energy: -463.057728 where: bonds (distance) C4'-P energy: -83.420 bonds (distance) P-C4' energy: -90.446 flat angles C4'-P-C4' energy: -100.248 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -127.314 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1588.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.635007 (E_RNA) where: Base-Base interactions energy: -1112.954 where: short stacking energy: -464.581 Base-Backbone interact. energy: -2.311 local terms energy: -477.369452 where: bonds (distance) C4'-P energy: -95.340 bonds (distance) P-C4' energy: -82.210 flat angles C4'-P-C4' energy: -103.281 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -134.497 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1557.214675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.214675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.760493 (E_RNA) where: Base-Base interactions energy: -1099.008 where: short stacking energy: -461.233 Base-Backbone interact. energy: 1.169 local terms energy: -459.921832 where: bonds (distance) C4'-P energy: -78.185 bonds (distance) P-C4' energy: -84.318 flat angles C4'-P-C4' energy: -99.087 flat angles P-C4'-P energy: -70.000 tors. eta vs tors. theta energy: -128.332 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1490.081635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.081635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.539822 (E_RNA) where: Base-Base interactions energy: -1073.799 where: short stacking energy: -434.251 Base-Backbone interact. energy: -3.094 local terms energy: -415.646331 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -114.919 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1460.406860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.406860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.233839 (E_RNA) where: Base-Base interactions energy: -1045.593 where: short stacking energy: -422.269 Base-Backbone interact. energy: -0.875 local terms energy: -416.766174 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -78.193 flat angles C4'-P-C4' energy: -97.519 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -123.072 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1374.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.077954 (E_RNA) where: Base-Base interactions energy: -979.355 where: short stacking energy: -390.186 Base-Backbone interact. energy: 1.533 local terms energy: -399.255717 where: bonds (distance) C4'-P energy: -78.064 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -58.337 tors. eta vs tors. theta energy: -103.919 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1401.645432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.645432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.710567 (E_RNA) where: Base-Base interactions energy: -995.583 where: short stacking energy: -392.440 Base-Backbone interact. energy: 2.474 local terms energy: -409.601137 where: bonds (distance) C4'-P energy: -82.089 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -116.018 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1325.096047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.096047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.785822 (E_RNA) where: Base-Base interactions energy: -953.113 where: short stacking energy: -394.314 Base-Backbone interact. energy: 3.858 local terms energy: -384.530068 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -91.633 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -110.736 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1268.024167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.024167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.674492 (E_RNA) where: Base-Base interactions energy: -915.556 where: short stacking energy: -368.384 Base-Backbone interact. energy: -2.688 local terms energy: -354.430548 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1173.758624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.758624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.361971 (E_RNA) where: Base-Base interactions energy: -847.107 where: short stacking energy: -339.549 Base-Backbone interact. energy: -1.585 local terms energy: -327.669806 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1634.554923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.554923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.667294 (E_RNA) where: Base-Base interactions energy: -1149.725 where: short stacking energy: -455.973 Base-Backbone interact. energy: -1.727 local terms energy: -484.215319 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -95.093 flat angles C4'-P-C4' energy: -108.615 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -127.724 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1600.767256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.767256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.351627 (E_RNA) where: Base-Base interactions energy: -1145.657 where: short stacking energy: -461.325 Base-Backbone interact. energy: -0.780 local terms energy: -455.914458 where: bonds (distance) C4'-P energy: -77.602 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -102.703 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -131.757 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1557.604490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.604490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.451250 (E_RNA) where: Base-Base interactions energy: -1114.834 where: short stacking energy: -468.218 Base-Backbone interact. energy: -1.214 local terms energy: -442.403694 where: bonds (distance) C4'-P energy: -79.719 bonds (distance) P-C4' energy: -74.685 flat angles C4'-P-C4' energy: -95.751 flat angles P-C4'-P energy: -62.901 tors. eta vs tors. theta energy: -129.348 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1487.168149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.168149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.413309 (E_RNA) where: Base-Base interactions energy: -1060.072 where: short stacking energy: -430.371 Base-Backbone interact. energy: 0.655 local terms energy: -431.996014 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -90.530 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -122.662 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1474.827692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.827692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.946861 (E_RNA) where: Base-Base interactions energy: -1065.299 where: short stacking energy: -424.990 Base-Backbone interact. energy: -0.477 local terms energy: -414.170228 where: bonds (distance) C4'-P energy: -69.401 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -93.112 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -119.376 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1377.232549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.232549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.759541 (E_RNA) where: Base-Base interactions energy: -980.551 where: short stacking energy: -418.677 Base-Backbone interact. energy: -1.436 local terms energy: -402.772836 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -88.493 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -107.038 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1399.390186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.390186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.097464 (E_RNA) where: Base-Base interactions energy: -1017.880 where: short stacking energy: -408.599 Base-Backbone interact. energy: -0.776 local terms energy: -384.441832 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -100.100 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -112.764 Dist. restrs. and SS energy: 3.707 (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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1366.222989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.222989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.110809 (E_RNA) where: Base-Base interactions energy: -981.058 where: short stacking energy: -385.188 Base-Backbone interact. energy: 0.161 local terms energy: -390.214494 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -76.964 flat angles C4'-P-C4' energy: -89.596 flat angles P-C4'-P energy: -63.517 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1283.147257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.147257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.474536 (E_RNA) where: Base-Base interactions energy: -930.546 where: short stacking energy: -383.690 Base-Backbone interact. energy: -1.342 local terms energy: -355.586476 where: bonds (distance) C4'-P energy: -67.176 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -80.476 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -96.473 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1156.386746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.386746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.238259 (E_RNA) where: Base-Base interactions energy: -836.629 where: short stacking energy: -323.968 Base-Backbone interact. energy: -2.350 local terms energy: -328.258814 where: bonds (distance) C4'-P energy: -67.003 bonds (distance) P-C4' energy: -64.246 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: 10.852 (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: 155 Temperature: 0.900000 Total energy: -1630.887652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.887652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.354902 (E_RNA) where: Base-Base interactions energy: -1177.653 where: short stacking energy: -458.223 Base-Backbone interact. energy: -0.212 local terms energy: -453.489975 where: bonds (distance) C4'-P energy: -91.485 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -95.074 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -127.199 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: 155 Temperature: 0.950000 Total energy: -1576.402382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.402382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.686652 (E_RNA) where: Base-Base interactions energy: -1116.332 where: short stacking energy: -469.586 Base-Backbone interact. energy: -2.466 local terms energy: -461.888971 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -90.312 flat angles C4'-P-C4' energy: -101.886 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -135.931 Dist. restrs. and SS energy: 4.284 (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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1538.543822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.543822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.701183 (E_RNA) where: Base-Base interactions energy: -1097.761 where: short stacking energy: -437.723 Base-Backbone interact. energy: -1.748 local terms energy: -440.191846 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -75.429 flat angles C4'-P-C4' energy: -93.779 flat angles P-C4'-P energy: -61.499 tors. eta vs tors. theta energy: -130.346 Dist. restrs. and SS energy: 1.157 (S_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: 155 Temperature: 1.050000 Total energy: -1487.213957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.213957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.990175 (E_RNA) where: Base-Base interactions energy: -1080.384 where: short stacking energy: -449.925 Base-Backbone interact. energy: -2.598 local terms energy: -412.007875 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -94.997 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -116.380 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1441.098056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.098056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.854235 (E_RNA) where: Base-Base interactions energy: -1041.607 where: short stacking energy: -427.611 Base-Backbone interact. energy: 0.040 local terms energy: -404.287164 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -82.248 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -117.845 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1411.905770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.905770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.074471 (E_RNA) where: Base-Base interactions energy: -1026.851 where: short stacking energy: -415.009 Base-Backbone interact. energy: 3.398 local terms energy: -392.621572 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -69.240 flat angles C4'-P-C4' energy: -82.053 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -116.435 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1402.018035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.018035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.103865 (E_RNA) where: Base-Base interactions energy: -987.275 where: short stacking energy: -402.426 Base-Backbone interact. energy: -3.190 local terms energy: -412.639399 where: bonds (distance) C4'-P energy: -82.400 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -114.402 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1317.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.023746 (E_RNA) where: Base-Base interactions energy: -954.210 where: short stacking energy: -384.163 Base-Backbone interact. energy: 2.298 local terms energy: -374.111461 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -70.078 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -95.470 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1315.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.567588 (E_RNA) where: Base-Base interactions energy: -947.738 where: short stacking energy: -396.719 Base-Backbone interact. energy: 0.615 local terms energy: -370.444225 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -76.415 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -106.222 Dist. restrs. and SS energy: 2.531 (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: 155 Temperature: 1.350000 Total energy: -1213.561105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.561105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.471924 (E_RNA) where: Base-Base interactions energy: -863.926 where: short stacking energy: -355.619 Base-Backbone interact. energy: 0.097 local terms energy: -352.642835 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -80.592 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1639.344495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.344495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.615682 (E_RNA) where: Base-Base interactions energy: -1178.013 where: short stacking energy: -465.693 Base-Backbone interact. energy: -1.677 local terms energy: -460.925329 where: bonds (distance) C4'-P energy: -85.496 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -98.564 flat angles P-C4'-P energy: -66.185 tors. eta vs tors. theta energy: -131.752 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1582.605878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.605878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.899150 (E_RNA) where: Base-Base interactions energy: -1124.067 where: short stacking energy: -478.215 Base-Backbone interact. energy: -2.746 local terms energy: -458.085284 where: bonds (distance) C4'-P energy: -79.022 bonds (distance) P-C4' energy: -87.392 flat angles C4'-P-C4' energy: -95.810 flat angles P-C4'-P energy: -55.100 tors. eta vs tors. theta energy: -140.761 Dist. restrs. and SS energy: 2.293 (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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1541.471017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.471017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.436701 (E_RNA) where: Base-Base interactions energy: -1107.731 where: short stacking energy: -444.710 Base-Backbone interact. energy: -1.872 local terms energy: -432.833956 where: bonds (distance) C4'-P energy: -74.614 bonds (distance) P-C4' energy: -77.692 flat angles C4'-P-C4' energy: -98.634 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -121.988 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1474.402299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.402299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.468571 (E_RNA) where: Base-Base interactions energy: -1058.268 where: short stacking energy: -439.974 Base-Backbone interact. energy: -0.298 local terms energy: -421.902712 where: bonds (distance) C4'-P energy: -73.090 bonds (distance) P-C4' energy: -86.583 flat angles C4'-P-C4' energy: -89.895 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -122.996 Dist. restrs. and SS energy: 6.066 (S_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: 156 Temperature: 1.100000 Total energy: -1411.240138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.240138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.914321 (E_RNA) where: Base-Base interactions energy: -1014.343 where: short stacking energy: -404.310 Base-Backbone interact. energy: 4.294 local terms energy: -404.865175 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -106.406 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1389.559809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.559809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.846342 (E_RNA) where: Base-Base interactions energy: -1010.421 where: short stacking energy: -415.427 Base-Backbone interact. energy: -0.545 local terms energy: -381.880752 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -115.528 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1364.926129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.926129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.644023 (E_RNA) where: Base-Base interactions energy: -983.811 where: short stacking energy: -406.017 Base-Backbone interact. energy: 0.008 local terms energy: -382.840744 where: bonds (distance) C4'-P energy: -71.090 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -87.089 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -106.797 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1306.969818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.969818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.254987 (E_RNA) where: Base-Base interactions energy: -940.147 where: short stacking energy: -375.284 Base-Backbone interact. energy: 1.386 local terms energy: -376.493964 where: bonds (distance) C4'-P energy: -74.589 bonds (distance) P-C4' energy: -62.990 flat angles C4'-P-C4' energy: -82.407 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -103.027 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1266.262075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.262075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.288816 (E_RNA) where: Base-Base interactions energy: -898.851 where: short stacking energy: -368.737 Base-Backbone interact. energy: -1.160 local terms energy: -371.278194 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -84.665 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -103.732 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1239.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.492941 (E_RNA) where: Base-Base interactions energy: -912.672 where: short stacking energy: -357.696 Base-Backbone interact. energy: -1.983 local terms energy: -326.837870 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -92.556 Dist. restrs. and SS energy: 2.422 (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: 157 Temperature: 0.900000 Total energy: -1652.745169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.745169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.572660 (E_RNA) where: Base-Base interactions energy: -1182.311 where: short stacking energy: -470.062 Base-Backbone interact. energy: 0.431 local terms energy: -471.692871 where: bonds (distance) C4'-P energy: -79.559 bonds (distance) P-C4' energy: -77.236 flat angles C4'-P-C4' energy: -107.503 flat angles P-C4'-P energy: -72.971 tors. eta vs tors. theta energy: -134.424 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1597.332401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.332401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.319766 (E_RNA) where: Base-Base interactions energy: -1109.401 where: short stacking energy: -465.332 Base-Backbone interact. energy: -2.779 local terms energy: -489.139139 where: bonds (distance) C4'-P energy: -90.645 bonds (distance) P-C4' energy: -92.278 flat angles C4'-P-C4' energy: -95.454 flat angles P-C4'-P energy: -68.633 tors. eta vs tors. theta energy: -142.129 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1542.897892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.897892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.280661 (E_RNA) where: Base-Base interactions energy: -1100.025 where: short stacking energy: -434.988 Base-Backbone interact. energy: -1.796 local terms energy: -442.459518 where: bonds (distance) C4'-P energy: -88.071 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -90.666 flat angles P-C4'-P energy: -71.472 tors. eta vs tors. theta energy: -120.008 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1491.764366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.764366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.239769 (E_RNA) where: Base-Base interactions energy: -1051.842 where: short stacking energy: -425.715 Base-Backbone interact. energy: -2.483 local terms energy: -438.913987 where: bonds (distance) C4'-P energy: -87.540 bonds (distance) P-C4' energy: -83.362 flat angles C4'-P-C4' energy: -88.185 flat angles P-C4'-P energy: -66.456 tors. eta vs tors. theta energy: -113.371 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1423.235908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.235908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.847531 (E_RNA) where: Base-Base interactions energy: -1012.428 where: short stacking energy: -407.094 Base-Backbone interact. energy: -1.302 local terms energy: -413.117401 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -76.126 flat angles C4'-P-C4' energy: -90.889 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -110.658 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1420.386379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.386379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.104326 (E_RNA) where: Base-Base interactions energy: -1025.621 where: short stacking energy: -410.701 Base-Backbone interact. energy: -2.605 local terms energy: -392.878679 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -71.362 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -110.908 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1391.451946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.451946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.483263 (E_RNA) where: Base-Base interactions energy: -998.927 where: short stacking energy: -414.203 Base-Backbone interact. energy: -2.203 local terms energy: -392.353353 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -109.103 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1333.148552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.148552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.422510 (E_RNA) where: Base-Base interactions energy: -971.187 where: short stacking energy: -396.871 Base-Backbone interact. energy: 3.775 local terms energy: -381.010611 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -90.144 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -107.989 Dist. restrs. and SS energy: 15.274 (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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1262.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.808027 (E_RNA) where: Base-Base interactions energy: -906.963 where: short stacking energy: -363.887 Base-Backbone interact. energy: 0.381 local terms energy: -366.226227 where: bonds (distance) C4'-P energy: -73.080 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -95.124 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1250.817029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.817029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.476413 (E_RNA) where: Base-Base interactions energy: -929.225 where: short stacking energy: -377.432 Base-Backbone interact. energy: -1.121 local terms energy: -323.129893 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -99.352 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1625.292519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.292519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.972537 (E_RNA) where: Base-Base interactions energy: -1144.648 where: short stacking energy: -473.379 Base-Backbone interact. energy: -2.142 local terms energy: -479.182500 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -88.040 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -68.810 tors. eta vs tors. theta energy: -138.146 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1615.666712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.666712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.199732 (E_RNA) where: Base-Base interactions energy: -1158.880 where: short stacking energy: -469.533 Base-Backbone interact. energy: -2.566 local terms energy: -455.753836 where: bonds (distance) C4'-P energy: -79.354 bonds (distance) P-C4' energy: -90.234 flat angles C4'-P-C4' energy: -95.733 flat angles P-C4'-P energy: -64.645 tors. eta vs tors. theta energy: -125.788 Dist. restrs. and SS energy: 1.533 (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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1519.130168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.130168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.031586 (E_RNA) where: Base-Base interactions energy: -1082.925 where: short stacking energy: -448.714 Base-Backbone interact. energy: -3.181 local terms energy: -437.924856 where: bonds (distance) C4'-P energy: -74.864 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -95.339 flat angles P-C4'-P energy: -66.693 tors. eta vs tors. theta energy: -130.356 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1481.587483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.587483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.096860 (E_RNA) where: Base-Base interactions energy: -1086.418 where: short stacking energy: -434.457 Base-Backbone interact. energy: -0.628 local terms energy: -395.050097 where: bonds (distance) C4'-P energy: -77.194 bonds (distance) P-C4' energy: -71.194 flat angles C4'-P-C4' energy: -90.383 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -114.799 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1472.920040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.920040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.554453 (E_RNA) where: Base-Base interactions energy: -1052.885 where: short stacking energy: -413.074 Base-Backbone interact. energy: -0.271 local terms energy: -420.399013 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -94.155 flat angles P-C4'-P energy: -59.859 tors. eta vs tors. theta energy: -121.903 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1383.446915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.446915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.969806 (E_RNA) where: Base-Base interactions energy: -989.463 where: short stacking energy: -411.998 Base-Backbone interact. energy: 2.389 local terms energy: -398.895262 where: bonds (distance) C4'-P energy: -75.751 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -94.376 flat angles P-C4'-P energy: -60.470 tors. eta vs tors. theta energy: -110.007 Dist. restrs. and SS energy: 2.523 (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: 158 Temperature: 1.200000 Total energy: -1349.639909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.639909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.910945 (E_RNA) where: Base-Base interactions energy: -983.589 where: short stacking energy: -379.596 Base-Backbone interact. energy: 0.449 local terms energy: -370.771343 where: bonds (distance) C4'-P energy: -74.837 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -88.471 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -103.516 Dist. restrs. and SS energy: 4.271 (S_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: 158 Temperature: 1.250000 Total energy: -1354.722366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.722366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.210428 (E_RNA) where: Base-Base interactions energy: -954.110 where: short stacking energy: -389.983 Base-Backbone interact. energy: 0.865 local terms energy: -407.964916 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -85.174 flat angles C4'-P-C4' energy: -85.984 flat angles P-C4'-P energy: -60.758 tors. eta vs tors. theta energy: -108.819 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1261.321301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.321301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.383975 (E_RNA) where: Base-Base interactions energy: -915.570 where: short stacking energy: -355.266 Base-Backbone interact. energy: -0.523 local terms energy: -347.291236 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -86.730 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -84.727 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: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1223.242064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.242064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.518581 (E_RNA) where: Base-Base interactions energy: -886.787 where: short stacking energy: -348.837 Base-Backbone interact. energy: 0.152 local terms energy: -343.883609 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -88.808 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1617.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.019916 (E_RNA) where: Base-Base interactions energy: -1150.716 where: short stacking energy: -471.788 Base-Backbone interact. energy: -1.558 local terms energy: -465.745468 where: bonds (distance) C4'-P energy: -84.139 bonds (distance) P-C4' energy: -85.091 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -71.437 tors. eta vs tors. theta energy: -130.578 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1546.743514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.743514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.198529 (E_RNA) where: Base-Base interactions energy: -1075.555 where: short stacking energy: -449.076 Base-Backbone interact. energy: -1.287 local terms energy: -476.355815 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -91.369 flat angles C4'-P-C4' energy: -99.001 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -120.912 Dist. restrs. and SS energy: 6.455 (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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1568.212337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.212337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.673484 (E_RNA) where: Base-Base interactions energy: -1130.148 where: short stacking energy: -454.017 Base-Backbone interact. energy: -0.418 local terms energy: -439.107649 where: bonds (distance) C4'-P energy: -80.434 bonds (distance) P-C4' energy: -80.128 flat angles C4'-P-C4' energy: -97.801 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -125.102 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1483.824550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.824550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.708797 (E_RNA) where: Base-Base interactions energy: -1056.470 where: short stacking energy: -437.860 Base-Backbone interact. energy: 0.694 local terms energy: -430.932819 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -79.042 flat angles C4'-P-C4' energy: -95.238 flat angles P-C4'-P energy: -59.660 tors. eta vs tors. theta energy: -127.279 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1473.725058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.725058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.920262 (E_RNA) where: Base-Base interactions energy: -1043.462 where: short stacking energy: -426.690 Base-Backbone interact. energy: -2.231 local terms energy: -429.226855 where: bonds (distance) C4'-P energy: -86.062 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -86.186 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -120.166 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1422.827755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.827755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.504271 (E_RNA) where: Base-Base interactions energy: -1027.324 where: short stacking energy: -416.957 Base-Backbone interact. energy: -0.101 local terms energy: -406.079358 where: bonds (distance) C4'-P energy: -75.933 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -83.198 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -122.603 Dist. restrs. and SS energy: 10.677 (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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1361.956089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.956089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.288180 (E_RNA) where: Base-Base interactions energy: -993.948 where: short stacking energy: -396.944 Base-Backbone interact. energy: 1.372 local terms energy: -373.712497 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -76.170 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -108.478 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1334.066517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.066517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.462855 (E_RNA) where: Base-Base interactions energy: -958.298 where: short stacking energy: -389.230 Base-Backbone interact. energy: -1.376 local terms energy: -376.788353 where: bonds (distance) C4'-P energy: -68.335 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -104.326 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1259.422213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.422213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.732471 (E_RNA) where: Base-Base interactions energy: -904.367 where: short stacking energy: -360.456 Base-Backbone interact. energy: -0.533 local terms energy: -360.832842 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -85.132 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 6.310 (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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1221.568332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.624980 (E_RNA) where: Base-Base interactions energy: -874.137 where: short stacking energy: -346.258 Base-Backbone interact. energy: 4.333 local terms energy: -353.821723 where: bonds (distance) C4'-P energy: -70.147 bonds (distance) P-C4' energy: -77.735 flat angles C4'-P-C4' energy: -84.622 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -76.983 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1610.465404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.465404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.930883 (E_RNA) where: Base-Base interactions energy: -1153.746 where: short stacking energy: -470.871 Base-Backbone interact. energy: -1.674 local terms energy: -455.510174 where: bonds (distance) C4'-P energy: -78.640 bonds (distance) P-C4' energy: -84.380 flat angles C4'-P-C4' energy: -99.248 flat angles P-C4'-P energy: -62.536 tors. eta vs tors. theta energy: -130.705 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1557.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.950565 (E_RNA) where: Base-Base interactions energy: -1104.100 where: short stacking energy: -440.044 Base-Backbone interact. energy: -0.527 local terms energy: -455.323697 where: bonds (distance) C4'-P energy: -76.353 bonds (distance) P-C4' energy: -90.995 flat angles C4'-P-C4' energy: -100.366 flat angles P-C4'-P energy: -64.290 tors. eta vs tors. theta energy: -123.321 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1542.768664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.768664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.634538 (E_RNA) where: Base-Base interactions energy: -1130.619 where: short stacking energy: -450.125 Base-Backbone interact. energy: 6.385 local terms energy: -420.400153 where: bonds (distance) C4'-P energy: -72.069 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -122.526 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1505.503986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.503986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.171336 (E_RNA) where: Base-Base interactions energy: -1086.803 where: short stacking energy: -432.033 Base-Backbone interact. energy: -2.703 local terms energy: -416.665155 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -90.350 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -114.556 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1493.364047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.364047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.265986 (E_RNA) where: Base-Base interactions energy: -1058.322 where: short stacking energy: -419.197 Base-Backbone interact. energy: -2.172 local terms energy: -434.772038 where: bonds (distance) C4'-P energy: -82.727 bonds (distance) P-C4' energy: -78.335 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -125.741 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1437.806900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.806900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.674098 (E_RNA) where: Base-Base interactions energy: -1053.524 where: short stacking energy: -413.089 Base-Backbone interact. energy: -0.108 local terms energy: -390.041760 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -119.126 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1363.927432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.927432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.994571 (E_RNA) where: Base-Base interactions energy: -985.043 where: short stacking energy: -411.531 Base-Backbone interact. energy: -1.865 local terms energy: -383.086364 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -94.309 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -100.771 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1348.041190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.041190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.672558 (E_RNA) where: Base-Base interactions energy: -947.744 where: short stacking energy: -401.881 Base-Backbone interact. energy: -1.339 local terms energy: -404.588806 where: bonds (distance) C4'-P energy: -76.182 bonds (distance) P-C4' energy: -83.006 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 5.631 (S_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: 160 Temperature: 1.300000 Total energy: -1256.322654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.322654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.481284 (E_RNA) where: Base-Base interactions energy: -891.421 where: short stacking energy: -342.776 Base-Backbone interact. energy: 0.147 local terms energy: -367.206928 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -78.481 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -87.969 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1191.130840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.130840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.856821 (E_RNA) where: Base-Base interactions energy: -852.615 where: short stacking energy: -335.337 Base-Backbone interact. energy: -1.921 local terms energy: -342.321118 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -75.770 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: 5.726 (S_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: 161 Temperature: 0.900000 Total energy: -1612.464930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.464930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.502342 (E_RNA) where: Base-Base interactions energy: -1135.392 where: short stacking energy: -459.529 Base-Backbone interact. energy: -0.632 local terms energy: -477.478292 where: bonds (distance) C4'-P energy: -86.033 bonds (distance) P-C4' energy: -92.169 flat angles C4'-P-C4' energy: -98.661 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -126.836 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1594.626834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.626834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.315997 (E_RNA) where: Base-Base interactions energy: -1128.728 where: short stacking energy: -455.322 Base-Backbone interact. energy: -2.866 local terms energy: -464.721873 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -87.695 flat angles C4'-P-C4' energy: -100.522 flat angles P-C4'-P energy: -68.374 tors. eta vs tors. theta energy: -123.953 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1517.344539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.344539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.222039 (E_RNA) where: Base-Base interactions energy: -1084.661 where: short stacking energy: -433.781 Base-Backbone interact. energy: -2.709 local terms energy: -435.852793 where: bonds (distance) C4'-P energy: -84.167 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -96.227 flat angles P-C4'-P energy: -56.578 tors. eta vs tors. theta energy: -123.052 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1493.858508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.858508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.674679 (E_RNA) where: Base-Base interactions energy: -1053.853 where: short stacking energy: -418.814 Base-Backbone interact. energy: -0.898 local terms energy: -440.923206 where: bonds (distance) C4'-P energy: -81.668 bonds (distance) P-C4' energy: -79.011 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -63.150 tors. eta vs tors. theta energy: -124.075 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1455.114482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.097092 (E_RNA) where: Base-Base interactions energy: -1044.892 where: short stacking energy: -408.944 Base-Backbone interact. energy: -1.519 local terms energy: -410.685510 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -82.912 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -119.834 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1424.771856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.771856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.919804 (E_RNA) where: Base-Base interactions energy: -1037.546 where: short stacking energy: -418.734 Base-Backbone interact. energy: -3.047 local terms energy: -388.326336 where: bonds (distance) C4'-P energy: -76.061 bonds (distance) P-C4' energy: -73.033 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -116.016 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1389.060941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.060941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.964180 (E_RNA) where: Base-Base interactions energy: -1013.136 where: short stacking energy: -426.843 Base-Backbone interact. energy: 0.772 local terms energy: -379.600712 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -84.930 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -106.366 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1297.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.379556 (E_RNA) where: Base-Base interactions energy: -950.971 where: short stacking energy: -376.160 Base-Backbone interact. energy: -1.296 local terms energy: -353.112637 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -103.695 Dist. restrs. and SS energy: 7.984 (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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1251.351241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.351241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.696708 (E_RNA) where: Base-Base interactions energy: -904.522 where: short stacking energy: -357.715 Base-Backbone interact. energy: -0.695 local terms energy: -350.479967 where: bonds (distance) C4'-P energy: -68.808 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -78.880 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -90.070 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1170.163161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.163161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.753077 (E_RNA) where: Base-Base interactions energy: -854.426 where: short stacking energy: -318.409 Base-Backbone interact. energy: -1.381 local terms energy: -322.946514 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -72.625 flat angles C4'-P-C4' energy: -71.092 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 8.590 (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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1623.252799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.252799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.292868 (E_RNA) where: Base-Base interactions energy: -1149.337 where: short stacking energy: -481.750 Base-Backbone interact. energy: -0.918 local terms energy: -474.037897 where: bonds (distance) C4'-P energy: -79.884 bonds (distance) P-C4' energy: -87.635 flat angles C4'-P-C4' energy: -104.663 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -140.399 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1561.620597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.620597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.586482 (E_RNA) where: Base-Base interactions energy: -1123.393 where: short stacking energy: -464.124 Base-Backbone interact. energy: -0.155 local terms energy: -440.038916 where: bonds (distance) C4'-P energy: -80.056 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -93.808 flat angles P-C4'-P energy: -68.579 tors. eta vs tors. theta energy: -119.492 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1533.034299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.034299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.848445 (E_RNA) where: Base-Base interactions energy: -1112.600 where: short stacking energy: -454.094 Base-Backbone interact. energy: -0.779 local terms energy: -420.468633 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -83.284 flat angles P-C4'-P energy: -62.862 tors. eta vs tors. theta energy: -124.974 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1502.816911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.816911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.882545 (E_RNA) where: Base-Base interactions energy: -1079.691 where: short stacking energy: -441.866 Base-Backbone interact. energy: -2.753 local terms energy: -426.438493 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -76.005 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -127.078 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1454.081515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.081515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.376979 (E_RNA) where: Base-Base interactions energy: -1057.309 where: short stacking energy: -410.022 Base-Backbone interact. energy: 3.987 local terms energy: -404.055093 where: bonds (distance) C4'-P energy: -77.105 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -113.621 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1420.193091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.193091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.800873 (E_RNA) where: Base-Base interactions energy: -1018.337 where: short stacking energy: -427.960 Base-Backbone interact. energy: -0.427 local terms energy: -412.036833 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -87.907 flat angles P-C4'-P energy: -61.711 tors. eta vs tors. theta energy: -120.030 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1317.456093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.456093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.906363 (E_RNA) where: Base-Base interactions energy: -938.726 where: short stacking energy: -373.637 Base-Backbone interact. energy: 1.923 local terms energy: -382.102824 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -88.789 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -107.008 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1329.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.950875 (E_RNA) where: Base-Base interactions energy: -961.439 where: short stacking energy: -373.506 Base-Backbone interact. energy: 0.099 local terms energy: -369.610983 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -77.965 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -100.806 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1254.664123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.664123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.375414 (E_RNA) where: Base-Base interactions energy: -921.104 where: short stacking energy: -361.547 Base-Backbone interact. energy: -1.089 local terms energy: -337.181625 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -70.742 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -92.980 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1186.849707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.849707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.921531 (E_RNA) where: Base-Base interactions energy: -847.693 where: short stacking energy: -331.014 Base-Backbone interact. energy: -0.604 local terms energy: -341.624674 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1616.641464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.641464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.498750 (E_RNA) where: Base-Base interactions energy: -1148.456 where: short stacking energy: -468.604 Base-Backbone interact. energy: 2.103 local terms energy: -471.145926 where: bonds (distance) C4'-P energy: -78.814 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -95.976 flat angles P-C4'-P energy: -71.509 tors. eta vs tors. theta energy: -132.380 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1568.885356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.885356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.576100 (E_RNA) where: Base-Base interactions energy: -1129.191 where: short stacking energy: -472.569 Base-Backbone interact. energy: -0.151 local terms energy: -440.234333 where: bonds (distance) C4'-P energy: -86.798 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -97.741 flat angles P-C4'-P energy: -63.442 tors. eta vs tors. theta energy: -124.177 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1545.529497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.529497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.512042 (E_RNA) where: Base-Base interactions energy: -1111.668 where: short stacking energy: -441.318 Base-Backbone interact. energy: -3.131 local terms energy: -431.713415 where: bonds (distance) C4'-P energy: -72.404 bonds (distance) P-C4' energy: -79.827 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -66.261 tors. eta vs tors. theta energy: -124.885 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1520.156304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.156304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.969744 (E_RNA) where: Base-Base interactions energy: -1085.460 where: short stacking energy: -441.823 Base-Backbone interact. energy: -1.676 local terms energy: -439.833027 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -98.217 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -131.897 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1455.321629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.321629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.517355 (E_RNA) where: Base-Base interactions energy: -1049.502 where: short stacking energy: -405.111 Base-Backbone interact. energy: 0.444 local terms energy: -408.458870 where: bonds (distance) C4'-P energy: -68.531 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -85.035 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -113.281 Dist. restrs. and SS energy: 2.196 (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: 163 Temperature: 1.150000 Total energy: -1373.478909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.478909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.147211 (E_RNA) where: Base-Base interactions energy: -980.483 where: short stacking energy: -389.824 Base-Backbone interact. energy: 0.460 local terms energy: -395.124730 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -80.237 flat angles C4'-P-C4' energy: -86.500 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -102.573 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1357.392299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.392299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.985498 (E_RNA) where: Base-Base interactions energy: -996.308 where: short stacking energy: -397.746 Base-Backbone interact. energy: 0.016 local terms energy: -368.693227 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -106.482 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1344.642602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.642602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.598081 (E_RNA) where: Base-Base interactions energy: -977.579 where: short stacking energy: -379.793 Base-Backbone interact. energy: -0.720 local terms energy: -367.299514 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -115.569 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1256.327094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.327094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.388192 (E_RNA) where: Base-Base interactions energy: -881.408 where: short stacking energy: -351.284 Base-Backbone interact. energy: 2.121 local terms energy: -382.100224 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -68.438 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 5.061 (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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1197.342481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.342481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.430836 (E_RNA) where: Base-Base interactions energy: -868.551 where: short stacking energy: -351.479 Base-Backbone interact. energy: 3.550 local terms energy: -336.430102 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -74.640 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1621.346456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.346456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.135652 (E_RNA) where: Base-Base interactions energy: -1178.690 where: short stacking energy: -479.746 Base-Backbone interact. energy: -3.194 local terms energy: -440.252344 where: bonds (distance) C4'-P energy: -83.494 bonds (distance) P-C4' energy: -75.908 flat angles C4'-P-C4' energy: -94.108 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -129.375 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1585.881942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.881942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.610509 (E_RNA) where: Base-Base interactions energy: -1145.179 where: short stacking energy: -461.383 Base-Backbone interact. energy: -2.280 local terms energy: -440.151965 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -99.093 flat angles P-C4'-P energy: -71.192 tors. eta vs tors. theta energy: -130.012 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1561.444042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.444042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.452572 (E_RNA) where: Base-Base interactions energy: -1105.779 where: short stacking energy: -446.175 Base-Backbone interact. energy: 0.160 local terms energy: -457.834274 where: bonds (distance) C4'-P energy: -91.658 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -97.463 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -129.466 Dist. restrs. and SS energy: 2.009 (S_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: 164 Temperature: 1.050000 Total energy: -1481.778285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.778285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.048257 (E_RNA) where: Base-Base interactions energy: -1060.427 where: short stacking energy: -426.300 Base-Backbone interact. energy: -0.889 local terms energy: -421.732906 where: bonds (distance) C4'-P energy: -71.362 bonds (distance) P-C4' energy: -81.314 flat angles C4'-P-C4' energy: -85.323 flat angles P-C4'-P energy: -61.755 tors. eta vs tors. theta energy: -121.979 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1483.358343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.358343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.595173 (E_RNA) where: Base-Base interactions energy: -1075.059 where: short stacking energy: -435.875 Base-Backbone interact. energy: -0.248 local terms energy: -410.287626 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -90.494 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -124.773 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1428.863159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.863159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.055274 (E_RNA) where: Base-Base interactions energy: -1003.676 where: short stacking energy: -420.852 Base-Backbone interact. energy: -1.094 local terms energy: -429.285206 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -80.414 flat angles C4'-P-C4' energy: -88.829 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -119.432 Dist. restrs. and SS energy: 5.192 (S_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: -1390.769069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.769069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.222930 (E_RNA) where: Base-Base interactions energy: -1008.421 where: short stacking energy: -417.137 Base-Backbone interact. energy: 3.489 local terms energy: -387.290753 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -80.562 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -106.646 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1296.456992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.456992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.197794 (E_RNA) where: Base-Base interactions energy: -940.918 where: short stacking energy: -357.024 Base-Backbone interact. energy: 0.673 local terms energy: -366.952809 where: bonds (distance) C4'-P energy: -70.440 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -52.196 tors. eta vs tors. theta energy: -100.912 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1238.965911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.965911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.795935 (E_RNA) where: Base-Base interactions energy: -880.345 where: short stacking energy: -357.981 Base-Backbone interact. energy: -1.372 local terms energy: -360.078863 where: bonds (distance) C4'-P energy: -71.028 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -75.186 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1183.822426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.822426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.841787 (E_RNA) where: Base-Base interactions energy: -853.148 where: short stacking energy: -339.986 Base-Backbone interact. energy: 1.040 local terms energy: -336.734070 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -89.596 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1631.426745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.426745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.126680 (E_RNA) where: Base-Base interactions energy: -1147.142 where: short stacking energy: -476.148 Base-Backbone interact. energy: -1.639 local terms energy: -483.345343 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -92.428 flat angles C4'-P-C4' energy: -99.742 flat angles P-C4'-P energy: -78.518 tors. eta vs tors. theta energy: -131.913 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1584.705876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.705876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.608843 (E_RNA) where: Base-Base interactions energy: -1131.514 where: short stacking energy: -461.956 Base-Backbone interact. energy: -2.067 local terms energy: -452.027503 where: bonds (distance) C4'-P energy: -81.197 bonds (distance) P-C4' energy: -78.865 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -75.262 tors. eta vs tors. theta energy: -128.238 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1558.664695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.664695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.606793 (E_RNA) where: Base-Base interactions energy: -1119.595 where: short stacking energy: -464.814 Base-Backbone interact. energy: -1.709 local terms energy: -440.303478 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -83.660 flat angles C4'-P-C4' energy: -92.682 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -130.660 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1508.712536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.712536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.228248 (E_RNA) where: Base-Base interactions energy: -1076.104 where: short stacking energy: -440.776 Base-Backbone interact. energy: -2.098 local terms energy: -432.025624 where: bonds (distance) C4'-P energy: -76.613 bonds (distance) P-C4' energy: -74.623 flat angles C4'-P-C4' energy: -94.365 flat angles P-C4'-P energy: -63.092 tors. eta vs tors. theta energy: -123.332 Dist. restrs. and SS energy: 1.516 (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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1424.476386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.476386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.377109 (E_RNA) where: Base-Base interactions energy: -1026.976 where: short stacking energy: -414.075 Base-Backbone interact. energy: 0.550 local terms energy: -399.951583 where: bonds (distance) C4'-P energy: -67.915 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -95.343 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -112.060 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1383.407378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.513326 (E_RNA) where: Base-Base interactions energy: -978.110 where: short stacking energy: -408.516 Base-Backbone interact. energy: -2.051 local terms energy: -410.352346 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -115.088 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1368.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.978927 (E_RNA) where: Base-Base interactions energy: -991.924 where: short stacking energy: -389.984 Base-Backbone interact. energy: -2.555 local terms energy: -380.499667 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -111.005 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1286.887931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.887931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.016311 (E_RNA) where: Base-Base interactions energy: -930.873 where: short stacking energy: -361.841 Base-Backbone interact. energy: -0.341 local terms energy: -370.803074 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -95.978 Dist. restrs. and SS energy: 15.128 (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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1235.838569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.838569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.244098 (E_RNA) where: Base-Base interactions energy: -915.448 where: short stacking energy: -374.416 Base-Backbone interact. energy: -2.034 local terms energy: -323.761775 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1196.932370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.764316 (E_RNA) where: Base-Base interactions energy: -883.069 where: short stacking energy: -349.419 Base-Backbone interact. energy: 0.061 local terms energy: -316.756023 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -85.601 Dist. restrs. and SS energy: 2.832 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1622.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.757886 (E_RNA) where: Base-Base interactions energy: -1135.762 where: short stacking energy: -466.891 Base-Backbone interact. energy: -1.789 local terms energy: -485.206304 where: bonds (distance) C4'-P energy: -85.487 bonds (distance) P-C4' energy: -91.952 flat angles C4'-P-C4' energy: -101.727 flat angles P-C4'-P energy: -71.058 tors. eta vs tors. theta energy: -134.982 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1567.372559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.372559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.047994 (E_RNA) where: Base-Base interactions energy: -1116.914 where: short stacking energy: -456.687 Base-Backbone interact. energy: -0.835 local terms energy: -450.299419 where: bonds (distance) C4'-P energy: -78.540 bonds (distance) P-C4' energy: -83.043 flat angles C4'-P-C4' energy: -98.758 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -132.948 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1553.395453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.395453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.794016 (E_RNA) where: Base-Base interactions energy: -1107.693 where: short stacking energy: -456.007 Base-Backbone interact. energy: -3.467 local terms energy: -443.634427 where: bonds (distance) C4'-P energy: -87.849 bonds (distance) P-C4' energy: -74.226 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -124.933 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: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1472.362879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.362879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.340248 (E_RNA) where: Base-Base interactions energy: -1063.423 where: short stacking energy: -440.707 Base-Backbone interact. energy: -1.352 local terms energy: -416.565157 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -94.186 flat angles P-C4'-P energy: -69.773 tors. eta vs tors. theta energy: -118.174 Dist. restrs. and SS energy: 8.977 (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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1454.383858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.383858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.041816 (E_RNA) where: Base-Base interactions energy: -1046.704 where: short stacking energy: -418.355 Base-Backbone interact. energy: -2.690 local terms energy: -405.648113 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -82.799 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -110.943 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1421.464341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.464341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.022766 (E_RNA) where: Base-Base interactions energy: -1019.732 where: short stacking energy: -423.414 Base-Backbone interact. energy: -1.374 local terms energy: -400.916879 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -80.596 flat angles C4'-P-C4' energy: -81.796 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -114.615 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: 166 Temperature: 1.200000 Total energy: -1360.410680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.410680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.695873 (E_RNA) where: Base-Base interactions energy: -976.259 where: short stacking energy: -396.362 Base-Backbone interact. energy: 3.414 local terms energy: -403.851100 where: bonds (distance) C4'-P energy: -67.109 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -66.312 tors. eta vs tors. theta energy: -118.701 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1306.695358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.695358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.589598 (E_RNA) where: Base-Base interactions energy: -947.812 where: short stacking energy: -377.866 Base-Backbone interact. energy: -1.052 local terms energy: -360.725847 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -85.803 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -103.911 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1239.250784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.250784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.010467 (E_RNA) where: Base-Base interactions energy: -890.060 where: short stacking energy: -361.338 Base-Backbone interact. energy: -1.436 local terms energy: -355.514541 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -80.282 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -91.196 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1209.067238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.067238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.075573 (E_RNA) where: Base-Base interactions energy: -886.333 where: short stacking energy: -344.546 Base-Backbone interact. energy: 0.342 local terms energy: -327.084785 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -89.997 Dist. restrs. and SS energy: 4.008 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1610.936172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.936172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.544557 (E_RNA) where: Base-Base interactions energy: -1128.344 where: short stacking energy: -453.926 Base-Backbone interact. energy: -1.324 local terms energy: -482.876793 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -96.822 flat angles C4'-P-C4' energy: -100.356 flat angles P-C4'-P energy: -66.908 tors. eta vs tors. theta energy: -132.300 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1586.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.657874 (E_RNA) where: Base-Base interactions energy: -1126.592 where: short stacking energy: -474.623 Base-Backbone interact. energy: 0.111 local terms energy: -461.177179 where: bonds (distance) C4'-P energy: -75.124 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -103.199 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: -134.074 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: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1580.165280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.165280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.528936 (E_RNA) where: Base-Base interactions energy: -1116.928 where: short stacking energy: -456.017 Base-Backbone interact. energy: -2.348 local terms energy: -462.253560 where: bonds (distance) C4'-P energy: -84.602 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -96.486 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -131.554 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1481.173757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.173757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.708086 (E_RNA) where: Base-Base interactions energy: -1054.849 where: short stacking energy: -444.728 Base-Backbone interact. energy: 0.440 local terms energy: -428.299580 where: bonds (distance) C4'-P energy: -80.013 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -71.160 tors. eta vs tors. theta energy: -122.551 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1471.441284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.441284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.165805 (E_RNA) where: Base-Base interactions energy: -1038.845 where: short stacking energy: -424.032 Base-Backbone interact. energy: -1.373 local terms energy: -433.948000 where: bonds (distance) C4'-P energy: -72.036 bonds (distance) P-C4' energy: -91.716 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -72.415 tors. eta vs tors. theta energy: -115.515 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1431.736242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.736242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.303069 (E_RNA) where: Base-Base interactions energy: -1041.465 where: short stacking energy: -413.098 Base-Backbone interact. energy: 2.494 local terms energy: -401.331808 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -69.615 tors. eta vs tors. theta energy: -123.909 Dist. restrs. and SS energy: 8.567 (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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1336.251697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.251697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.652983 (E_RNA) where: Base-Base interactions energy: -967.197 where: short stacking energy: -377.040 Base-Backbone interact. energy: -0.282 local terms energy: -373.174026 where: bonds (distance) C4'-P energy: -77.985 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -79.433 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -92.926 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1313.120564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.120564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.718994 (E_RNA) where: Base-Base interactions energy: -951.159 where: short stacking energy: -371.427 Base-Backbone interact. energy: -0.138 local terms energy: -367.422505 where: bonds (distance) C4'-P energy: -86.121 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -93.571 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1259.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.820724 (E_RNA) where: Base-Base interactions energy: -914.505 where: short stacking energy: -354.132 Base-Backbone interact. energy: 1.474 local terms energy: -354.789615 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -77.431 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1221.548965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.517603 (E_RNA) where: Base-Base interactions energy: -862.164 where: short stacking energy: -353.004 Base-Backbone interact. energy: -2.199 local terms energy: -364.154823 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -83.442 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -96.841 Dist. restrs. and SS energy: 6.969 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1608.476158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.476158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.554013 (E_RNA) where: Base-Base interactions energy: -1141.633 where: short stacking energy: -466.381 Base-Backbone interact. energy: -0.694 local terms energy: -467.226691 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -84.623 flat angles C4'-P-C4' energy: -98.175 flat angles P-C4'-P energy: -76.414 tors. eta vs tors. theta energy: -134.556 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1613.523304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.509064 (E_RNA) where: Base-Base interactions energy: -1157.588 where: short stacking energy: -471.692 Base-Backbone interact. energy: 1.132 local terms energy: -458.053227 where: bonds (distance) C4'-P energy: -77.807 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -89.312 flat angles P-C4'-P energy: -67.891 tors. eta vs tors. theta energy: -134.331 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1576.513822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.513822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.647905 (E_RNA) where: Base-Base interactions energy: -1133.020 where: short stacking energy: -450.425 Base-Backbone interact. energy: -2.761 local terms energy: -441.866781 where: bonds (distance) C4'-P energy: -86.733 bonds (distance) P-C4' energy: -79.552 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -129.991 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1521.855158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.855158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.687134 (E_RNA) where: Base-Base interactions energy: -1116.738 where: short stacking energy: -451.302 Base-Backbone interact. energy: -1.583 local terms energy: -404.366121 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -85.115 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -126.643 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1470.958596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.958596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.957839 (E_RNA) where: Base-Base interactions energy: -1043.445 where: short stacking energy: -419.570 Base-Backbone interact. energy: -1.528 local terms energy: -429.984492 where: bonds (distance) C4'-P energy: -72.134 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -88.906 flat angles P-C4'-P energy: -64.046 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1417.581713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.581713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.178097 (E_RNA) where: Base-Base interactions energy: -1044.145 where: short stacking energy: -420.947 Base-Backbone interact. energy: 2.306 local terms energy: -377.338159 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -111.258 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1310.954072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.954072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.353131 (E_RNA) where: Base-Base interactions energy: -909.879 where: short stacking energy: -378.862 Base-Backbone interact. energy: -0.394 local terms energy: -414.080017 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -85.911 flat angles C4'-P-C4' energy: -83.371 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -114.816 Dist. restrs. and SS energy: 13.399 (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: 168 Temperature: 1.250000 Total energy: -1315.798523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.798523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.131593 (E_RNA) where: Base-Base interactions energy: -938.136 where: short stacking energy: -385.877 Base-Backbone interact. energy: -2.822 local terms energy: -377.172952 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -105.658 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1222.037827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.672617 (E_RNA) where: Base-Base interactions energy: -906.023 where: short stacking energy: -356.521 Base-Backbone interact. energy: -0.475 local terms energy: -318.174941 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -85.996 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1192.089455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.089455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.058561 (E_RNA) where: Base-Base interactions energy: -873.526 where: short stacking energy: -356.009 Base-Backbone interact. energy: -1.077 local terms energy: -323.455248 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1604.894348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.894348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.557572 (E_RNA) where: Base-Base interactions energy: -1144.508 where: short stacking energy: -478.650 Base-Backbone interact. energy: 1.563 local terms energy: -462.611904 where: bonds (distance) C4'-P energy: -83.127 bonds (distance) P-C4' energy: -76.251 flat angles C4'-P-C4' energy: -100.269 flat angles P-C4'-P energy: -73.132 tors. eta vs tors. theta energy: -129.833 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1600.828701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.828701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.268310 (E_RNA) where: Base-Base interactions energy: -1149.965 where: short stacking energy: -474.812 Base-Backbone interact. energy: -2.169 local terms energy: -449.134484 where: bonds (distance) C4'-P energy: -75.019 bonds (distance) P-C4' energy: -76.685 flat angles C4'-P-C4' energy: -96.162 flat angles P-C4'-P energy: -66.353 tors. eta vs tors. theta energy: -134.916 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1558.879994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.879994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.682783 (E_RNA) where: Base-Base interactions energy: -1104.310 where: short stacking energy: -459.763 Base-Backbone interact. energy: 1.222 local terms energy: -462.595416 where: bonds (distance) C4'-P energy: -81.418 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -101.985 flat angles P-C4'-P energy: -67.061 tors. eta vs tors. theta energy: -136.214 Dist. restrs. and SS energy: 6.803 (S_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: 169 Temperature: 1.050000 Total energy: -1541.518160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.518160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.461766 (E_RNA) where: Base-Base interactions energy: -1127.450 where: short stacking energy: -437.989 Base-Backbone interact. energy: -2.750 local terms energy: -412.261142 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -93.296 flat angles P-C4'-P energy: -63.337 tors. eta vs tors. theta energy: -112.242 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1500.609261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.609261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.403078 (E_RNA) where: Base-Base interactions energy: -1091.444 where: short stacking energy: -455.967 Base-Backbone interact. energy: -0.010 local terms energy: -409.949080 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -91.034 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -128.103 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1445.089162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.089162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.640710 (E_RNA) where: Base-Base interactions energy: -1058.265 where: short stacking energy: -431.303 Base-Backbone interact. energy: -0.219 local terms energy: -388.156683 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -84.406 flat angles P-C4'-P energy: -55.746 tors. eta vs tors. theta energy: -114.487 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1318.631759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.631759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.854616 (E_RNA) where: Base-Base interactions energy: -964.363 where: short stacking energy: -378.804 Base-Backbone interact. energy: -3.222 local terms energy: -365.269821 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -101.971 Dist. restrs. and SS energy: 14.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1340.682806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.682806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.139186 (E_RNA) where: Base-Base interactions energy: -964.025 where: short stacking energy: -392.414 Base-Backbone interact. energy: -1.544 local terms energy: -380.569841 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -112.141 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1272.274126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.274126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.672171 (E_RNA) where: Base-Base interactions energy: -927.264 where: short stacking energy: -376.923 Base-Backbone interact. energy: -1.154 local terms energy: -347.253845 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -86.063 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1148.281467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.281467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.739522 (E_RNA) where: Base-Base interactions energy: -847.949 where: short stacking energy: -316.245 Base-Backbone interact. energy: 0.187 local terms energy: -304.977754 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1636.739415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.369819 (E_RNA) where: Base-Base interactions energy: -1162.177 where: short stacking energy: -482.273 Base-Backbone interact. energy: -1.753 local terms energy: -473.439694 where: bonds (distance) C4'-P energy: -84.505 bonds (distance) P-C4' energy: -88.456 flat angles C4'-P-C4' energy: -104.251 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -135.367 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1568.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.302738 (E_RNA) where: Base-Base interactions energy: -1111.245 where: short stacking energy: -461.603 Base-Backbone interact. energy: 0.947 local terms energy: -459.004226 where: bonds (distance) C4'-P energy: -84.332 bonds (distance) P-C4' energy: -87.620 flat angles C4'-P-C4' energy: -102.639 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -126.700 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1526.162235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.162235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.781086 (E_RNA) where: Base-Base interactions energy: -1090.228 where: short stacking energy: -449.739 Base-Backbone interact. energy: 0.040 local terms energy: -443.592994 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -82.926 flat angles C4'-P-C4' energy: -97.080 flat angles P-C4'-P energy: -64.803 tors. eta vs tors. theta energy: -131.722 Dist. restrs. and SS energy: 7.619 (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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1514.604099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.604099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.464980 (E_RNA) where: Base-Base interactions energy: -1086.092 where: short stacking energy: -448.211 Base-Backbone interact. energy: -1.258 local terms energy: -429.115514 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -96.597 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -124.325 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1479.989152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.989152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.394945 (E_RNA) where: Base-Base interactions energy: -1056.679 where: short stacking energy: -430.976 Base-Backbone interact. energy: -1.515 local terms energy: -423.201542 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -73.989 flat angles C4'-P-C4' energy: -89.096 flat angles P-C4'-P energy: -67.803 tors. eta vs tors. theta energy: -126.983 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1448.417495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.417495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.919282 (E_RNA) where: Base-Base interactions energy: -1036.138 where: short stacking energy: -435.499 Base-Backbone interact. energy: -2.593 local terms energy: -411.188460 where: bonds (distance) C4'-P energy: -72.035 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -91.236 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -125.845 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1347.071397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.071397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.993937 (E_RNA) where: Base-Base interactions energy: -964.090 where: short stacking energy: -396.452 Base-Backbone interact. energy: -1.615 local terms energy: -392.289109 where: bonds (distance) C4'-P energy: -74.146 bonds (distance) P-C4' energy: -75.273 flat angles C4'-P-C4' energy: -87.374 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -104.454 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1353.620004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.620004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.231044 (E_RNA) where: Base-Base interactions energy: -967.942 where: short stacking energy: -402.674 Base-Backbone interact. energy: -0.534 local terms energy: -394.754730 where: bonds (distance) C4'-P energy: -70.711 bonds (distance) P-C4' energy: -71.508 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -58.292 tors. eta vs tors. theta energy: -108.993 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1204.567341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.567341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.275070 (E_RNA) where: Base-Base interactions energy: -881.491 where: short stacking energy: -349.045 Base-Backbone interact. energy: 0.349 local terms energy: -337.132929 where: bonds (distance) C4'-P energy: -74.228 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -76.260 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: 13.708 (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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1201.525314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.525314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.117181 (E_RNA) where: Base-Base interactions energy: -869.858 where: short stacking energy: -333.453 Base-Backbone interact. energy: 0.191 local terms energy: -334.450587 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -91.325 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -89.875 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1611.279310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.279310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.679823 (E_RNA) where: Base-Base interactions energy: -1138.928 where: short stacking energy: -460.683 Base-Backbone interact. energy: -0.869 local terms energy: -471.883127 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -91.477 flat angles C4'-P-C4' energy: -98.610 flat angles P-C4'-P energy: -69.506 tors. eta vs tors. theta energy: -127.012 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1583.415268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.415268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.559193 (E_RNA) where: Base-Base interactions energy: -1129.368 where: short stacking energy: -474.274 Base-Backbone interact. energy: 7.873 local terms energy: -464.064317 where: bonds (distance) C4'-P energy: -79.646 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -91.553 flat angles P-C4'-P energy: -66.906 tors. eta vs tors. theta energy: -134.713 Dist. restrs. and SS energy: 2.144 (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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1549.544355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.544355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.776510 (E_RNA) where: Base-Base interactions energy: -1094.636 where: short stacking energy: -435.407 Base-Backbone interact. energy: 4.048 local terms energy: -460.188251 where: bonds (distance) C4'-P energy: -84.597 bonds (distance) P-C4' energy: -93.628 flat angles C4'-P-C4' energy: -98.023 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -120.580 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1518.312596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.312596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.455517 (E_RNA) where: Base-Base interactions energy: -1082.030 where: short stacking energy: -442.935 Base-Backbone interact. energy: -2.328 local terms energy: -435.098282 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -68.500 flat angles C4'-P-C4' energy: -91.130 flat angles P-C4'-P energy: -65.100 tors. eta vs tors. theta energy: -122.564 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1484.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.794368 (E_RNA) where: Base-Base interactions energy: -1070.860 where: short stacking energy: -443.618 Base-Backbone interact. energy: -2.321 local terms energy: -412.613357 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -84.777 flat angles C4'-P-C4' energy: -85.820 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -123.782 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1439.850029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.850029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.154447 (E_RNA) where: Base-Base interactions energy: -1035.415 where: short stacking energy: -415.266 Base-Backbone interact. energy: -1.004 local terms energy: -404.735251 where: bonds (distance) C4'-P energy: -69.602 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -113.462 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1329.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.923807 (E_RNA) where: Base-Base interactions energy: -958.231 where: short stacking energy: -389.272 Base-Backbone interact. energy: -3.326 local terms energy: -383.366822 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -82.245 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1317.810029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.810029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.757099 (E_RNA) where: Base-Base interactions energy: -938.061 where: short stacking energy: -393.691 Base-Backbone interact. energy: -0.907 local terms energy: -388.789025 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -85.976 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -118.967 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1187.048694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.048694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.373618 (E_RNA) where: Base-Base interactions energy: -880.199 where: short stacking energy: -340.705 Base-Backbone interact. energy: 3.825 local terms energy: -330.999004 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 20.325 (S_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: 171 Temperature: 1.350000 Total energy: -1202.667190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.671006 (E_RNA) where: Base-Base interactions energy: -863.418 where: short stacking energy: -324.675 Base-Backbone interact. energy: -1.449 local terms energy: -339.803674 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -89.945 flat angles P-C4'-P energy: -50.154 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1625.376472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.376472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.183785 (E_RNA) where: Base-Base interactions energy: -1143.545 where: short stacking energy: -459.188 Base-Backbone interact. energy: -2.402 local terms energy: -480.236803 where: bonds (distance) C4'-P energy: -90.736 bonds (distance) P-C4' energy: -82.715 flat angles C4'-P-C4' energy: -100.720 flat angles P-C4'-P energy: -69.726 tors. eta vs tors. theta energy: -136.339 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1579.587776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.587776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.292396 (E_RNA) where: Base-Base interactions energy: -1128.934 where: short stacking energy: -459.497 Base-Backbone interact. energy: 2.081 local terms energy: -453.439787 where: bonds (distance) C4'-P energy: -77.000 bonds (distance) P-C4' energy: -86.771 flat angles C4'-P-C4' energy: -91.033 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -130.135 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1560.814716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.814716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.903604 (E_RNA) where: Base-Base interactions energy: -1132.897 where: short stacking energy: -463.016 Base-Backbone interact. energy: -0.136 local terms energy: -428.869718 where: bonds (distance) C4'-P energy: -68.371 bonds (distance) P-C4' energy: -83.074 flat angles C4'-P-C4' energy: -92.956 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -123.737 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1496.519814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.519814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.969361 (E_RNA) where: Base-Base interactions energy: -1045.966 where: short stacking energy: -428.933 Base-Backbone interact. energy: 1.132 local terms energy: -458.134982 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -87.000 flat angles C4'-P-C4' energy: -92.073 flat angles P-C4'-P energy: -71.005 tors. eta vs tors. theta energy: -126.516 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1463.064341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.064341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.827452 (E_RNA) where: Base-Base interactions energy: -1030.839 where: short stacking energy: -417.393 Base-Backbone interact. energy: 0.585 local terms energy: -434.573592 where: bonds (distance) C4'-P energy: -77.172 bonds (distance) P-C4' energy: -82.503 flat angles C4'-P-C4' energy: -89.487 flat angles P-C4'-P energy: -63.769 tors. eta vs tors. theta energy: -121.643 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1421.199800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.199800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.243730 (E_RNA) where: Base-Base interactions energy: -1019.783 where: short stacking energy: -405.435 Base-Backbone interact. energy: 0.599 local terms energy: -403.059795 where: bonds (distance) C4'-P energy: -83.399 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -88.284 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -109.151 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1338.405157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.405157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.108544 (E_RNA) where: Base-Base interactions energy: -978.816 where: short stacking energy: -399.058 Base-Backbone interact. energy: -0.571 local terms energy: -372.721983 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -112.080 Dist. restrs. and SS energy: 13.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1327.787805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.787805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.365240 (E_RNA) where: Base-Base interactions energy: -957.876 where: short stacking energy: -381.842 Base-Backbone interact. energy: 1.026 local terms energy: -380.515927 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -70.270 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -102.771 Dist. restrs. and SS energy: 9.577 (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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1223.499695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.160134 (E_RNA) where: Base-Base interactions energy: -895.014 where: short stacking energy: -346.020 Base-Backbone interact. energy: -0.940 local terms energy: -333.205675 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -98.486 Dist. restrs. and SS energy: 5.660 (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: 172 Temperature: 1.350000 Total energy: -1204.880880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.880880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.069949 (E_RNA) where: Base-Base interactions energy: -857.351 where: short stacking energy: -347.392 Base-Backbone interact. energy: -0.906 local terms energy: -360.813498 where: bonds (distance) C4'-P energy: -76.799 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1639.553059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.553059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.940271 (E_RNA) where: Base-Base interactions energy: -1160.663 where: short stacking energy: -487.350 Base-Backbone interact. energy: 0.364 local terms energy: -479.640940 where: bonds (distance) C4'-P energy: -88.023 bonds (distance) P-C4' energy: -79.053 flat angles C4'-P-C4' energy: -103.701 flat angles P-C4'-P energy: -71.918 tors. eta vs tors. theta energy: -136.946 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: 173 Temperature: 0.950000 Total energy: -1571.572890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.572890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.652177 (E_RNA) where: Base-Base interactions energy: -1128.253 where: short stacking energy: -459.981 Base-Backbone interact. energy: -0.819 local terms energy: -443.579759 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -76.573 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -64.765 tors. eta vs tors. theta energy: -126.458 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1573.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.546141 (E_RNA) where: Base-Base interactions energy: -1141.167 where: short stacking energy: -450.624 Base-Backbone interact. energy: -1.175 local terms energy: -434.204736 where: bonds (distance) C4'-P energy: -71.234 bonds (distance) P-C4' energy: -79.186 flat angles C4'-P-C4' energy: -89.302 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -129.165 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1493.652204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.652204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.922260 (E_RNA) where: Base-Base interactions energy: -1049.090 where: short stacking energy: -421.637 Base-Backbone interact. energy: -2.528 local terms energy: -449.304262 where: bonds (distance) C4'-P energy: -85.950 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -98.406 flat angles P-C4'-P energy: -60.335 tors. eta vs tors. theta energy: -127.210 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1475.783439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.783439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.924901 (E_RNA) where: Base-Base interactions energy: -1054.386 where: short stacking energy: -444.617 Base-Backbone interact. energy: -1.687 local terms energy: -420.851233 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -94.031 flat angles P-C4'-P energy: -59.359 tors. eta vs tors. theta energy: -124.154 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1426.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.188337 (E_RNA) where: Base-Base interactions energy: -1029.711 where: short stacking energy: -414.853 Base-Backbone interact. energy: -1.251 local terms energy: -403.226430 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -86.677 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -118.863 Dist. restrs. and SS energy: 7.467 (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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1343.466747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.466747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.142565 (E_RNA) where: Base-Base interactions energy: -994.095 where: short stacking energy: -398.154 Base-Backbone interact. energy: 0.879 local terms energy: -372.925915 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -50.658 tors. eta vs tors. theta energy: -108.025 Dist. restrs. and SS energy: 22.676 (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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1359.090063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.090063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.149512 (E_RNA) where: Base-Base interactions energy: -957.253 where: short stacking energy: -376.781 Base-Backbone interact. energy: -0.589 local terms energy: -405.307066 where: bonds (distance) C4'-P energy: -81.781 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -92.966 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -106.601 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1278.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.030033 (E_RNA) where: Base-Base interactions energy: -911.204 where: short stacking energy: -358.568 Base-Backbone interact. energy: -2.080 local terms energy: -370.746908 where: bonds (distance) C4'-P energy: -67.133 bonds (distance) P-C4' energy: -70.792 flat angles C4'-P-C4' energy: -86.281 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -94.311 Dist. restrs. and SS energy: 5.562 (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: 173 Temperature: 1.350000 Total energy: -1213.710953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.710953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.897529 (E_RNA) where: Base-Base interactions energy: -874.743 where: short stacking energy: -332.512 Base-Backbone interact. energy: 0.330 local terms energy: -341.484538 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -89.858 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1641.655951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.655951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.226238 (E_RNA) where: Base-Base interactions energy: -1171.710 where: short stacking energy: -494.948 Base-Backbone interact. energy: -0.711 local terms energy: -469.804797 where: bonds (distance) C4'-P energy: -83.694 bonds (distance) P-C4' energy: -80.143 flat angles C4'-P-C4' energy: -97.885 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -142.291 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1568.404291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.404291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.163316 (E_RNA) where: Base-Base interactions energy: -1128.129 where: short stacking energy: -450.485 Base-Backbone interact. energy: 1.259 local terms energy: -442.293899 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -84.587 flat angles C4'-P-C4' energy: -99.322 flat angles P-C4'-P energy: -61.978 tors. eta vs tors. theta energy: -125.586 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1572.194142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.194142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.291788 (E_RNA) where: Base-Base interactions energy: -1132.447 where: short stacking energy: -441.888 Base-Backbone interact. energy: -0.068 local terms energy: -443.777726 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -81.711 flat angles C4'-P-C4' energy: -93.336 flat angles P-C4'-P energy: -62.296 tors. eta vs tors. theta energy: -128.685 Dist. restrs. and SS energy: 4.098 (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: 174 Temperature: 1.050000 Total energy: -1488.258865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.258865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.353755 (E_RNA) where: Base-Base interactions energy: -1066.070 where: short stacking energy: -442.829 Base-Backbone interact. energy: -1.322 local terms energy: -426.961732 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -122.356 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1470.125243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.125243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.824295 (E_RNA) where: Base-Base interactions energy: -1066.902 where: short stacking energy: -430.904 Base-Backbone interact. energy: -2.317 local terms energy: -401.605703 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -85.356 flat angles C4'-P-C4' energy: -79.148 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -121.997 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1382.508924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.508924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.479100 (E_RNA) where: Base-Base interactions energy: -1007.614 where: short stacking energy: -392.099 Base-Backbone interact. energy: -2.297 local terms energy: -375.567758 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -84.442 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -110.354 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1361.143684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.446342 (E_RNA) where: Base-Base interactions energy: -969.317 where: short stacking energy: -386.935 Base-Backbone interact. energy: 9.235 local terms energy: -406.363897 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -61.797 tors. eta vs tors. theta energy: -110.375 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1308.913663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.913663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.112183 (E_RNA) where: Base-Base interactions energy: -957.623 where: short stacking energy: -381.139 Base-Backbone interact. energy: 0.925 local terms energy: -371.413883 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -85.836 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -108.722 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1255.105640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.105640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.124887 (E_RNA) where: Base-Base interactions energy: -887.733 where: short stacking energy: -364.422 Base-Backbone interact. energy: 1.482 local terms energy: -374.873793 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -84.276 flat angles C4'-P-C4' energy: -73.775 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -108.848 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1146.923494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.923494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.017884 (E_RNA) where: Base-Base interactions energy: -823.633 where: short stacking energy: -316.649 Base-Backbone interact. energy: 1.519 local terms energy: -329.902913 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -82.156 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -74.723 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1641.178247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.178247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.198719 (E_RNA) where: Base-Base interactions energy: -1170.274 where: short stacking energy: -495.512 Base-Backbone interact. energy: -1.252 local terms energy: -470.672192 where: bonds (distance) C4'-P energy: -87.938 bonds (distance) P-C4' energy: -88.568 flat angles C4'-P-C4' energy: -92.051 flat angles P-C4'-P energy: -68.009 tors. eta vs tors. theta energy: -134.106 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1590.719812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.719812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.793413 (E_RNA) where: Base-Base interactions energy: -1136.962 where: short stacking energy: -455.628 Base-Backbone interact. energy: -0.591 local terms energy: -454.241149 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -87.359 flat angles C4'-P-C4' energy: -93.646 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -133.409 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1547.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.490204 (E_RNA) where: Base-Base interactions energy: -1092.654 where: short stacking energy: -454.573 Base-Backbone interact. energy: -1.954 local terms energy: -453.882347 where: bonds (distance) C4'-P energy: -82.362 bonds (distance) P-C4' energy: -89.741 flat angles C4'-P-C4' energy: -95.528 flat angles P-C4'-P energy: -59.156 tors. eta vs tors. theta energy: -127.096 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1497.794717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.794717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.422821 (E_RNA) where: Base-Base interactions energy: -1070.488 where: short stacking energy: -427.097 Base-Backbone interact. energy: -1.069 local terms energy: -427.865931 where: bonds (distance) C4'-P energy: -83.543 bonds (distance) P-C4' energy: -83.674 flat angles C4'-P-C4' energy: -82.920 flat angles P-C4'-P energy: -54.710 tors. eta vs tors. theta energy: -123.018 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1465.944735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.944735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.088923 (E_RNA) where: Base-Base interactions energy: -1065.839 where: short stacking energy: -433.320 Base-Backbone interact. energy: -1.670 local terms energy: -399.579914 where: bonds (distance) C4'-P energy: -79.719 bonds (distance) P-C4' energy: -79.097 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -120.235 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1395.827193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.827193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.066308 (E_RNA) where: Base-Base interactions energy: -1011.739 where: short stacking energy: -394.870 Base-Backbone interact. energy: 5.579 local terms energy: -391.906157 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -94.303 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -113.107 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1354.513238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.513238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.336021 (E_RNA) where: Base-Base interactions energy: -976.592 where: short stacking energy: -389.094 Base-Backbone interact. energy: -0.863 local terms energy: -380.880871 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -81.290 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -108.670 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1266.007000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.007000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.035174 (E_RNA) where: Base-Base interactions energy: -921.926 where: short stacking energy: -359.636 Base-Backbone interact. energy: -1.701 local terms energy: -353.408248 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -75.213 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -101.704 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1254.281147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.281147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.810279 (E_RNA) where: Base-Base interactions energy: -915.139 where: short stacking energy: -374.855 Base-Backbone interact. energy: 4.676 local terms energy: -347.346944 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -76.173 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 3.529 (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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1186.559051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.559051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.828389 (E_RNA) where: Base-Base interactions energy: -874.811 where: short stacking energy: -351.520 Base-Backbone interact. energy: 0.598 local terms energy: -321.616140 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -91.143 Dist. restrs. and SS energy: 9.269 (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: 176 Temperature: 0.900000 Total energy: -1626.410302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.410302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.994174 (E_RNA) where: Base-Base interactions energy: -1158.831 where: short stacking energy: -470.636 Base-Backbone interact. energy: -2.686 local terms energy: -465.477728 where: bonds (distance) C4'-P energy: -77.061 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -96.281 flat angles P-C4'-P energy: -71.200 tors. eta vs tors. theta energy: -133.019 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1590.200338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.200338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.045819 (E_RNA) where: Base-Base interactions energy: -1137.476 where: short stacking energy: -459.748 Base-Backbone interact. energy: 1.190 local terms energy: -454.759018 where: bonds (distance) C4'-P energy: -83.401 bonds (distance) P-C4' energy: -93.437 flat angles C4'-P-C4' energy: -84.386 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -129.424 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1524.489685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.489685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.647314 (E_RNA) where: Base-Base interactions energy: -1080.390 where: short stacking energy: -428.060 Base-Backbone interact. energy: -0.323 local terms energy: -444.934690 where: bonds (distance) C4'-P energy: -76.357 bonds (distance) P-C4' energy: -85.586 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -67.778 tors. eta vs tors. theta energy: -125.457 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1534.863697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.863697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.039585 (E_RNA) where: Base-Base interactions energy: -1105.315 where: short stacking energy: -459.248 Base-Backbone interact. energy: -1.180 local terms energy: -429.544972 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -77.011 flat angles C4'-P-C4' energy: -91.558 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -121.797 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1471.656490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.656490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.846706 (E_RNA) where: Base-Base interactions energy: -1052.303 where: short stacking energy: -430.613 Base-Backbone interact. energy: -1.117 local terms energy: -419.426314 where: bonds (distance) C4'-P energy: -75.741 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -94.967 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -121.993 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1387.684201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.684201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.298493 (E_RNA) where: Base-Base interactions energy: -988.520 where: short stacking energy: -400.134 Base-Backbone interact. energy: -1.820 local terms energy: -398.958040 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -79.073 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 1.614 (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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1389.302313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.302313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.808438 (E_RNA) where: Base-Base interactions energy: -984.765 where: short stacking energy: -407.119 Base-Backbone interact. energy: -1.969 local terms energy: -404.075029 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -83.996 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -115.446 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1289.478033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.478033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.576712 (E_RNA) where: Base-Base interactions energy: -938.627 where: short stacking energy: -365.408 Base-Backbone interact. energy: -0.073 local terms energy: -370.876716 where: bonds (distance) C4'-P energy: -85.862 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 20.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1288.104925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.104925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.099156 (E_RNA) where: Base-Base interactions energy: -927.284 where: short stacking energy: -369.890 Base-Backbone interact. energy: -0.903 local terms energy: -363.912844 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -74.409 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -98.309 Dist. restrs. and SS energy: 3.994 (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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1183.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.509869 (E_RNA) where: Base-Base interactions energy: -854.138 where: short stacking energy: -334.371 Base-Backbone interact. energy: -1.736 local terms energy: -337.635427 where: bonds (distance) C4'-P energy: -70.817 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1647.263187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.263187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.979995 (E_RNA) where: Base-Base interactions energy: -1168.016 where: short stacking energy: -476.970 Base-Backbone interact. energy: -2.485 local terms energy: -477.479060 where: bonds (distance) C4'-P energy: -87.054 bonds (distance) P-C4' energy: -84.662 flat angles C4'-P-C4' energy: -99.760 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -130.947 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1572.046742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.046742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.605122 (E_RNA) where: Base-Base interactions energy: -1127.983 where: short stacking energy: -444.408 Base-Backbone interact. energy: -2.560 local terms energy: -442.062022 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -99.587 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -123.084 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1562.627577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.627577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.957504 (E_RNA) where: Base-Base interactions energy: -1121.670 where: short stacking energy: -465.974 Base-Backbone interact. energy: -0.773 local terms energy: -441.514893 where: bonds (distance) C4'-P energy: -81.514 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -92.267 flat angles P-C4'-P energy: -63.620 tors. eta vs tors. theta energy: -135.122 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1530.861045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.861045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.916236 (E_RNA) where: Base-Base interactions energy: -1083.279 where: short stacking energy: -446.390 Base-Backbone interact. energy: -0.651 local terms energy: -447.985469 where: bonds (distance) C4'-P energy: -84.109 bonds (distance) P-C4' energy: -91.499 flat angles C4'-P-C4' energy: -90.962 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -127.518 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1435.721674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.721674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.118175 (E_RNA) where: Base-Base interactions energy: -1029.636 where: short stacking energy: -415.017 Base-Backbone interact. energy: -2.109 local terms energy: -405.372385 where: bonds (distance) C4'-P energy: -78.344 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -57.305 tors. eta vs tors. theta energy: -113.918 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1394.112528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.112528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.009264 (E_RNA) where: Base-Base interactions energy: -998.725 where: short stacking energy: -381.406 Base-Backbone interact. energy: -1.109 local terms energy: -395.174685 where: bonds (distance) C4'-P energy: -78.903 bonds (distance) P-C4' energy: -84.047 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1407.040249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.040249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.196216 (E_RNA) where: Base-Base interactions energy: -1016.085 where: short stacking energy: -410.660 Base-Backbone interact. energy: -1.150 local terms energy: -397.960645 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -90.821 flat angles P-C4'-P energy: -64.779 tors. eta vs tors. theta energy: -121.718 Dist. restrs. and SS energy: 8.156 (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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1277.371831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.371831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.359309 (E_RNA) where: Base-Base interactions energy: -928.903 where: short stacking energy: -346.030 Base-Backbone interact. energy: -2.195 local terms energy: -352.260682 where: bonds (distance) C4'-P energy: -72.962 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1268.153747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.153747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.440493 (E_RNA) where: Base-Base interactions energy: -911.067 where: short stacking energy: -366.986 Base-Backbone interact. energy: -0.459 local terms energy: -370.914477 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -101.548 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. 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: -1197.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.914893 (E_RNA) where: Base-Base interactions energy: -868.825 where: short stacking energy: -336.151 Base-Backbone interact. energy: -4.006 local terms energy: -336.084407 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -74.950 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -83.163 Dist. restrs. and SS energy: 11.322 (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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1637.015048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.015048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.849799 (E_RNA) where: Base-Base interactions energy: -1166.539 where: short stacking energy: -487.231 Base-Backbone interact. energy: -3.413 local terms energy: -467.896929 where: bonds (distance) C4'-P energy: -96.895 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -97.255 flat angles P-C4'-P energy: -65.627 tors. eta vs tors. theta energy: -134.949 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1568.650011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.650011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.423386 (E_RNA) where: Base-Base interactions energy: -1098.416 where: short stacking energy: -445.864 Base-Backbone interact. energy: -0.869 local terms energy: -470.137642 where: bonds (distance) C4'-P energy: -84.490 bonds (distance) P-C4' energy: -89.145 flat angles C4'-P-C4' energy: -96.370 flat angles P-C4'-P energy: -66.712 tors. eta vs tors. theta energy: -133.421 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1557.068225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.068225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.678928 (E_RNA) where: Base-Base interactions energy: -1123.404 where: short stacking energy: -447.897 Base-Backbone interact. energy: -2.390 local terms energy: -432.884696 where: bonds (distance) C4'-P energy: -73.210 bonds (distance) P-C4' energy: -86.990 flat angles C4'-P-C4' energy: -81.770 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -126.217 Dist. restrs. and SS energy: 1.611 (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: 178 Temperature: 1.050000 Total energy: -1519.342059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.342059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.153512 (E_RNA) where: Base-Base interactions energy: -1086.094 where: short stacking energy: -454.108 Base-Backbone interact. energy: 0.079 local terms energy: -434.138439 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -82.836 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -123.957 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1408.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.459720 (E_RNA) where: Base-Base interactions energy: -989.587 where: short stacking energy: -399.532 Base-Backbone interact. energy: -2.491 local terms energy: -417.382326 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -116.500 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1402.923386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.923386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.676422 (E_RNA) where: Base-Base interactions energy: -1016.480 where: short stacking energy: -400.051 Base-Backbone interact. energy: -2.926 local terms energy: -387.271266 where: bonds (distance) C4'-P energy: -74.494 bonds (distance) P-C4' energy: -79.765 flat angles C4'-P-C4' energy: -76.702 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -109.266 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1384.884031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.884031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.414440 (E_RNA) where: Base-Base interactions energy: -985.505 where: short stacking energy: -385.606 Base-Backbone interact. energy: -2.140 local terms energy: -398.768904 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -107.720 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1262.224376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.224376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.135890 (E_RNA) where: Base-Base interactions energy: -925.346 where: short stacking energy: -360.365 Base-Backbone interact. energy: -2.835 local terms energy: -337.954989 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -89.044 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -94.335 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. 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: -1252.774561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.774561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.741389 (E_RNA) where: Base-Base interactions energy: -905.917 where: short stacking energy: -345.954 Base-Backbone interact. energy: -1.044 local terms energy: -354.780199 where: bonds (distance) C4'-P energy: -76.458 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: 8.967 (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: 178 Temperature: 1.350000 Total energy: -1190.585602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.585602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.685014 (E_RNA) where: Base-Base interactions energy: -871.839 where: short stacking energy: -351.515 Base-Backbone interact. energy: -1.029 local terms energy: -329.816949 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -87.516 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1621.149535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.149535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.778557 (E_RNA) where: Base-Base interactions energy: -1164.917 where: short stacking energy: -472.440 Base-Backbone interact. energy: -0.096 local terms energy: -456.766034 where: bonds (distance) C4'-P energy: -87.864 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -100.979 flat angles P-C4'-P energy: -66.098 tors. eta vs tors. theta energy: -129.054 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1575.182488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.182488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.560104 (E_RNA) where: Base-Base interactions energy: -1119.088 where: short stacking energy: -454.037 Base-Backbone interact. energy: -0.283 local terms energy: -456.189199 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -88.982 flat angles C4'-P-C4' energy: -95.845 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -128.347 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1542.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.284086 (E_RNA) where: Base-Base interactions energy: -1100.161 where: short stacking energy: -455.361 Base-Backbone interact. energy: 0.706 local terms energy: -444.828876 where: bonds (distance) C4'-P energy: -86.117 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -92.209 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -128.013 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1520.300341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.203048 (E_RNA) where: Base-Base interactions energy: -1085.083 where: short stacking energy: -436.559 Base-Backbone interact. energy: -0.319 local terms energy: -435.801319 where: bonds (distance) C4'-P energy: -84.772 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -65.628 tors. eta vs tors. theta energy: -118.895 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1464.975567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.975567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.283862 (E_RNA) where: Base-Base interactions energy: -1040.946 where: short stacking energy: -416.095 Base-Backbone interact. energy: -4.417 local terms energy: -420.920249 where: bonds (distance) C4'-P energy: -72.504 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -114.158 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1433.817012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.817012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.178610 (E_RNA) where: Base-Base interactions energy: -1011.471 where: short stacking energy: -417.445 Base-Backbone interact. energy: 0.693 local terms energy: -427.400049 where: bonds (distance) C4'-P energy: -74.431 bonds (distance) P-C4' energy: -86.716 flat angles C4'-P-C4' energy: -95.815 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -114.619 Dist. restrs. and SS energy: 4.362 (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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1384.576133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.576133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.741472 (E_RNA) where: Base-Base interactions energy: -1003.845 where: short stacking energy: -407.451 Base-Backbone interact. energy: -2.521 local terms energy: -379.375875 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -111.220 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1248.924544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.924544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.346468 (E_RNA) where: Base-Base interactions energy: -893.819 where: short stacking energy: -350.946 Base-Backbone interact. energy: 0.069 local terms energy: -359.596264 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -73.766 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: 4.422 (S_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: 179 Temperature: 1.300000 Total energy: -1256.378289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.378289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.659609 (E_RNA) where: Base-Base interactions energy: -896.059 where: short stacking energy: -343.465 Base-Backbone interact. energy: 0.283 local terms energy: -361.883781 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1195.257922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.257922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.131975 (E_RNA) where: Base-Base interactions energy: -872.693 where: short stacking energy: -351.794 Base-Backbone interact. energy: -3.530 local terms energy: -337.908835 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -97.767 Dist. restrs. and SS energy: 18.874 (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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1613.963107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.963107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.872162 (E_RNA) where: Base-Base interactions energy: -1150.279 where: short stacking energy: -467.440 Base-Backbone interact. energy: 0.289 local terms energy: -464.882193 where: bonds (distance) C4'-P energy: -74.575 bonds (distance) P-C4' energy: -87.820 flat angles C4'-P-C4' energy: -101.229 flat angles P-C4'-P energy: -71.590 tors. eta vs tors. theta energy: -129.668 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1552.800263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.800263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.893458 (E_RNA) where: Base-Base interactions energy: -1119.349 where: short stacking energy: -444.504 Base-Backbone interact. energy: -0.984 local terms energy: -433.560905 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -90.403 flat angles P-C4'-P energy: -71.832 tors. eta vs tors. theta energy: -121.896 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1522.827884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.827884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.987288 (E_RNA) where: Base-Base interactions energy: -1110.352 where: short stacking energy: -437.275 Base-Backbone interact. energy: -2.751 local terms energy: -410.884417 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -82.015 flat angles C4'-P-C4' energy: -83.032 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -108.945 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1516.600732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.600732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.561485 (E_RNA) where: Base-Base interactions energy: -1081.800 where: short stacking energy: -416.296 Base-Backbone interact. energy: -0.602 local terms energy: -435.159561 where: bonds (distance) C4'-P energy: -76.036 bonds (distance) P-C4' energy: -90.229 flat angles C4'-P-C4' energy: -87.400 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -113.677 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1444.391095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.391095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.161712 (E_RNA) where: Base-Base interactions energy: -1017.047 where: short stacking energy: -404.367 Base-Backbone interact. energy: -3.217 local terms energy: -424.897279 where: bonds (distance) C4'-P energy: -75.560 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -87.097 flat angles P-C4'-P energy: -66.896 tors. eta vs tors. theta energy: -121.867 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: 180 Temperature: 1.150000 Total energy: -1453.121202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.121202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.358202 (E_RNA) where: Base-Base interactions energy: -1049.210 where: short stacking energy: -414.366 Base-Backbone interact. energy: -0.999 local terms energy: -404.148561 where: bonds (distance) C4'-P energy: -75.509 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -115.667 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1396.465587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.465587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.649109 (E_RNA) where: Base-Base interactions energy: -1005.170 where: short stacking energy: -409.166 Base-Backbone interact. energy: 1.281 local terms energy: -393.759972 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -68.895 flat angles C4'-P-C4' energy: -94.347 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -114.009 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1260.322281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.322281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.912092 (E_RNA) where: Base-Base interactions energy: -899.879 where: short stacking energy: -358.178 Base-Backbone interact. energy: 2.877 local terms energy: -366.909794 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -78.459 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -94.519 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1246.977251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.977251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.432409 (E_RNA) where: Base-Base interactions energy: -891.855 where: short stacking energy: -361.742 Base-Backbone interact. energy: -2.005 local terms energy: -357.572212 where: bonds (distance) C4'-P energy: -70.981 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -86.757 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -92.029 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1211.059109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.059109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.616811 (E_RNA) where: Base-Base interactions energy: -874.546 where: short stacking energy: -371.374 Base-Backbone interact. energy: 1.308 local terms energy: -348.378638 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1626.624553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.624553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.304685 (E_RNA) where: Base-Base interactions energy: -1153.194 where: short stacking energy: -479.906 Base-Backbone interact. energy: -0.001 local terms energy: -474.109713 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -93.031 flat angles C4'-P-C4' energy: -95.960 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -137.666 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1590.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.359120 (E_RNA) where: Base-Base interactions energy: -1143.913 where: short stacking energy: -471.758 Base-Backbone interact. energy: -1.956 local terms energy: -446.490297 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -77.358 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -131.306 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1529.013694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.013694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.962342 (E_RNA) where: Base-Base interactions energy: -1093.195 where: short stacking energy: -439.849 Base-Backbone interact. energy: -1.487 local terms energy: -436.280884 where: bonds (distance) C4'-P energy: -79.441 bonds (distance) P-C4' energy: -84.900 flat angles C4'-P-C4' energy: -88.783 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -119.504 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1509.346006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.346006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.484430 (E_RNA) where: Base-Base interactions energy: -1064.191 where: short stacking energy: -429.249 Base-Backbone interact. energy: -2.825 local terms energy: -444.467793 where: bonds (distance) C4'-P energy: -85.095 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -89.433 flat angles P-C4'-P energy: -66.627 tors. eta vs tors. theta energy: -119.856 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1451.234265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.234265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.692783 (E_RNA) where: Base-Base interactions energy: -1009.529 where: short stacking energy: -387.998 Base-Backbone interact. energy: -1.984 local terms energy: -441.180039 where: bonds (distance) C4'-P energy: -80.963 bonds (distance) P-C4' energy: -85.514 flat angles C4'-P-C4' energy: -96.084 flat angles P-C4'-P energy: -62.213 tors. eta vs tors. theta energy: -116.406 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1451.221292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.070599 (E_RNA) where: Base-Base interactions energy: -1044.726 where: short stacking energy: -420.064 Base-Backbone interact. energy: -0.753 local terms energy: -406.591560 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -97.448 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -113.768 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1372.054919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.054919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.008553 (E_RNA) where: Base-Base interactions energy: -973.659 where: short stacking energy: -405.237 Base-Backbone interact. energy: 1.666 local terms energy: -406.015048 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -74.104 flat angles C4'-P-C4' energy: -91.680 flat angles P-C4'-P energy: -59.190 tors. eta vs tors. theta energy: -111.210 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1307.572986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.572986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.115332 (E_RNA) where: Base-Base interactions energy: -925.265 where: short stacking energy: -376.554 Base-Backbone interact. energy: -1.075 local terms energy: -382.775960 where: bonds (distance) C4'-P energy: -78.429 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -54.728 tors. eta vs tors. theta energy: -113.043 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1257.588397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.588397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.256315 (E_RNA) where: Base-Base interactions energy: -893.515 where: short stacking energy: -371.261 Base-Backbone interact. energy: 1.934 local terms energy: -374.675087 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -75.706 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -107.634 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1241.287862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.287862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.566341 (E_RNA) where: Base-Base interactions energy: -902.882 where: short stacking energy: -357.981 Base-Backbone interact. energy: -2.729 local terms energy: -345.954803 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -102.491 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1621.188974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.188974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.702810 (E_RNA) where: Base-Base interactions energy: -1149.716 where: short stacking energy: -463.930 Base-Backbone interact. energy: -1.885 local terms energy: -471.101307 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -105.083 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -135.589 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1603.814845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.814845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.272679 (E_RNA) where: Base-Base interactions energy: -1153.603 where: short stacking energy: -459.859 Base-Backbone interact. energy: 0.890 local terms energy: -451.560052 where: bonds (distance) C4'-P energy: -80.558 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -135.634 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1537.913272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.913272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.124553 (E_RNA) where: Base-Base interactions energy: -1097.059 where: short stacking energy: -430.811 Base-Backbone interact. energy: 1.125 local terms energy: -443.190013 where: bonds (distance) C4'-P energy: -79.090 bonds (distance) P-C4' energy: -77.702 flat angles C4'-P-C4' energy: -89.611 flat angles P-C4'-P energy: -74.230 tors. eta vs tors. theta energy: -122.557 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1520.430169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.430169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.219226 (E_RNA) where: Base-Base interactions energy: -1108.959 where: short stacking energy: -451.641 Base-Backbone interact. energy: -1.509 local terms energy: -410.751398 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -75.801 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -121.745 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1478.325028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.325028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.198427 (E_RNA) where: Base-Base interactions energy: -1048.487 where: short stacking energy: -421.474 Base-Backbone interact. energy: 0.705 local terms energy: -431.416341 where: bonds (distance) C4'-P energy: -69.127 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -91.604 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -123.707 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1406.437719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.437719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.244007 (E_RNA) where: Base-Base interactions energy: -1017.136 where: short stacking energy: -396.469 Base-Backbone interact. energy: -0.439 local terms energy: -390.668576 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -62.720 tors. eta vs tors. theta energy: -103.650 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1386.527671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.527671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.572148 (E_RNA) where: Base-Base interactions energy: -997.545 where: short stacking energy: -387.021 Base-Backbone interact. energy: -2.131 local terms energy: -392.896400 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -89.184 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -113.520 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1324.734427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.734427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.367910 (E_RNA) where: Base-Base interactions energy: -935.966 where: short stacking energy: -376.245 Base-Backbone interact. energy: 1.986 local terms energy: -395.388431 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -90.861 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: 4.633 (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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1222.123638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.123638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.884582 (E_RNA) where: Base-Base interactions energy: -878.461 where: short stacking energy: -355.043 Base-Backbone interact. energy: -2.317 local terms energy: -351.107407 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -99.316 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1177.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.053407 (E_RNA) where: Base-Base interactions energy: -886.982 where: short stacking energy: -339.042 Base-Backbone interact. energy: -1.351 local terms energy: -311.720513 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -83.183 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -81.006 Dist. restrs. and SS energy: 22.762 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1624.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.933232 (E_RNA) where: Base-Base interactions energy: -1145.982 where: short stacking energy: -483.416 Base-Backbone interact. energy: -1.246 local terms energy: -477.705299 where: bonds (distance) C4'-P energy: -82.470 bonds (distance) P-C4' energy: -96.361 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -71.598 tors. eta vs tors. theta energy: -131.773 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1589.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.748258 (E_RNA) where: Base-Base interactions energy: -1137.278 where: short stacking energy: -450.943 Base-Backbone interact. energy: -1.565 local terms energy: -451.905289 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -87.041 flat angles C4'-P-C4' energy: -95.832 flat angles P-C4'-P energy: -70.263 tors. eta vs tors. theta energy: -131.972 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1544.338871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.338871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.279327 (E_RNA) where: Base-Base interactions energy: -1106.207 where: short stacking energy: -434.560 Base-Backbone interact. energy: -0.030 local terms energy: -439.042847 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -102.441 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -122.526 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1546.163012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.163012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.252227 (E_RNA) where: Base-Base interactions energy: -1105.143 where: short stacking energy: -449.172 Base-Backbone interact. energy: -1.426 local terms energy: -440.683689 where: bonds (distance) C4'-P energy: -73.361 bonds (distance) P-C4' energy: -85.892 flat angles C4'-P-C4' energy: -97.794 flat angles P-C4'-P energy: -65.746 tors. eta vs tors. theta energy: -117.890 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1461.364182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.364182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.650398 (E_RNA) where: Base-Base interactions energy: -1037.649 where: short stacking energy: -437.518 Base-Backbone interact. energy: -0.837 local terms energy: -424.164335 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -85.061 flat angles C4'-P-C4' energy: -82.214 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -127.727 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1425.357851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.357851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.814709 (E_RNA) where: Base-Base interactions energy: -1006.104 where: short stacking energy: -421.002 Base-Backbone interact. energy: -2.143 local terms energy: -423.567119 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -95.852 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -122.508 Dist. restrs. and SS energy: 6.457 (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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1369.752733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.752733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.182441 (E_RNA) where: Base-Base interactions energy: -963.116 where: short stacking energy: -376.924 Base-Backbone interact. energy: -1.150 local terms energy: -406.916361 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -87.886 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -109.871 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1337.805396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.805396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.814371 (E_RNA) where: Base-Base interactions energy: -965.673 where: short stacking energy: -391.993 Base-Backbone interact. energy: -2.862 local terms energy: -374.279290 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -79.237 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -120.558 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1222.029477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.029477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.361467 (E_RNA) where: Base-Base interactions energy: -873.719 where: short stacking energy: -342.246 Base-Backbone interact. energy: 0.381 local terms energy: -361.023473 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -74.464 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -90.053 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. 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: -1140.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.823651 (E_RNA) where: Base-Base interactions energy: -828.950 where: short stacking energy: -323.239 Base-Backbone interact. energy: 2.057 local terms energy: -329.930656 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -80.015 flat angles P-C4'-P energy: -52.461 tors. eta vs tors. theta energy: -70.675 Dist. restrs. and SS energy: 16.386 (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: 184 Temperature: 0.900000 Total energy: -1629.740230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.740230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.554954 (E_RNA) where: Base-Base interactions energy: -1155.201 where: short stacking energy: -468.265 Base-Backbone interact. energy: -0.682 local terms energy: -474.672519 where: bonds (distance) C4'-P energy: -92.365 bonds (distance) P-C4' energy: -88.229 flat angles C4'-P-C4' energy: -93.529 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -129.939 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1597.184902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.184902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.383559 (E_RNA) where: Base-Base interactions energy: -1138.195 where: short stacking energy: -454.265 Base-Backbone interact. energy: -4.884 local terms energy: -455.303669 where: bonds (distance) C4'-P energy: -87.394 bonds (distance) P-C4' energy: -84.241 flat angles C4'-P-C4' energy: -97.178 flat angles P-C4'-P energy: -65.143 tors. eta vs tors. theta energy: -121.348 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1522.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.565569 (E_RNA) where: Base-Base interactions energy: -1084.728 where: short stacking energy: -428.042 Base-Backbone interact. energy: 3.672 local terms energy: -442.509609 where: bonds (distance) C4'-P energy: -81.002 bonds (distance) P-C4' energy: -85.528 flat angles C4'-P-C4' energy: -104.314 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -114.417 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1518.868340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.868340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.640569 (E_RNA) where: Base-Base interactions energy: -1105.180 where: short stacking energy: -445.236 Base-Backbone interact. energy: -0.980 local terms energy: -414.480616 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -94.199 flat angles P-C4'-P energy: -59.619 tors. eta vs tors. theta energy: -115.695 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1480.250184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.250184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.809769 (E_RNA) where: Base-Base interactions energy: -1062.356 where: short stacking energy: -426.594 Base-Backbone interact. energy: -1.959 local terms energy: -421.494676 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -95.640 flat angles P-C4'-P energy: -58.274 tors. eta vs tors. theta energy: -123.167 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1426.934093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.934093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.487504 (E_RNA) where: Base-Base interactions energy: -1037.497 where: short stacking energy: -418.198 Base-Backbone interact. energy: -1.750 local terms energy: -388.240572 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -75.227 flat angles C4'-P-C4' energy: -88.813 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -119.203 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1354.229960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.229960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.322491 (E_RNA) where: Base-Base interactions energy: -975.494 where: short stacking energy: -387.260 Base-Backbone interact. energy: 0.412 local terms energy: -381.240520 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -103.604 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1354.973094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.973094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.657461 (E_RNA) where: Base-Base interactions energy: -967.905 where: short stacking energy: -380.129 Base-Backbone interact. energy: -0.283 local terms energy: -387.468864 where: bonds (distance) C4'-P energy: -75.116 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -78.271 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -110.918 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1239.112145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.112145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.807112 (E_RNA) where: Base-Base interactions energy: -892.394 where: short stacking energy: -362.648 Base-Backbone interact. energy: 0.159 local terms energy: -352.572098 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1151.128960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.128960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.941147 (E_RNA) where: Base-Base interactions energy: -835.231 where: short stacking energy: -324.755 Base-Backbone interact. energy: 5.131 local terms energy: -334.840496 where: bonds (distance) C4'-P energy: -71.722 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 13.812 (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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1624.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.254886 (E_RNA) where: Base-Base interactions energy: -1163.745 where: short stacking energy: -476.450 Base-Backbone interact. energy: -1.809 local terms energy: -460.701169 where: bonds (distance) C4'-P energy: -85.953 bonds (distance) P-C4' energy: -89.286 flat angles C4'-P-C4' energy: -92.782 flat angles P-C4'-P energy: -64.921 tors. eta vs tors. theta energy: -127.758 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1599.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.395633 (E_RNA) where: Base-Base interactions energy: -1141.249 where: short stacking energy: -468.068 Base-Backbone interact. energy: -0.476 local terms energy: -458.670605 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -86.811 flat angles C4'-P-C4' energy: -99.780 flat angles P-C4'-P energy: -69.852 tors. eta vs tors. theta energy: -129.533 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: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1525.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.208723 (E_RNA) where: Base-Base interactions energy: -1107.389 where: short stacking energy: -422.060 Base-Backbone interact. energy: -1.694 local terms energy: -417.125277 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -92.185 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -116.354 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1521.308491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.308491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.532370 (E_RNA) where: Base-Base interactions energy: -1106.165 where: short stacking energy: -433.242 Base-Backbone interact. energy: -1.426 local terms energy: -415.941285 where: bonds (distance) C4'-P energy: -82.255 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -85.222 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -121.017 Dist. restrs. and SS energy: 2.224 (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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1466.342834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.342834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.895241 (E_RNA) where: Base-Base interactions energy: -1042.762 where: short stacking energy: -428.045 Base-Backbone interact. energy: -0.672 local terms energy: -424.460933 where: bonds (distance) C4'-P energy: -80.139 bonds (distance) P-C4' energy: -82.977 flat angles C4'-P-C4' energy: -84.262 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -123.762 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1457.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.182670 (E_RNA) where: Base-Base interactions energy: -1050.377 where: short stacking energy: -430.088 Base-Backbone interact. energy: 0.488 local terms energy: -408.294212 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -77.688 flat angles C4'-P-C4' energy: -80.545 flat angles P-C4'-P energy: -69.535 tors. eta vs tors. theta energy: -121.586 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1345.165932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.165932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.040603 (E_RNA) where: Base-Base interactions energy: -972.491 where: short stacking energy: -377.831 Base-Backbone interact. energy: 0.026 local terms energy: -376.575558 where: bonds (distance) C4'-P energy: -74.456 bonds (distance) P-C4' energy: -78.076 flat angles C4'-P-C4' energy: -81.056 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -98.412 Dist. restrs. and SS energy: 3.875 (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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1381.647790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.647790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.994008 (E_RNA) where: Base-Base interactions energy: -984.492 where: short stacking energy: -383.094 Base-Backbone interact. energy: -1.599 local terms energy: -396.902918 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -75.091 flat angles C4'-P-C4' energy: -87.498 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -106.675 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1232.666558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.666558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.667813 (E_RNA) where: Base-Base interactions energy: -894.601 where: short stacking energy: -356.379 Base-Backbone interact. energy: -0.832 local terms energy: -343.235023 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -88.204 Dist. restrs. and SS energy: 6.001 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1186.261016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.261016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.258909 (E_RNA) where: Base-Base interactions energy: -861.080 where: short stacking energy: -341.955 Base-Backbone interact. energy: -2.221 local terms energy: -339.958487 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 16.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1647.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.356700 (E_RNA) where: Base-Base interactions energy: -1178.803 where: short stacking energy: -484.881 Base-Backbone interact. energy: -2.102 local terms energy: -467.451962 where: bonds (distance) C4'-P energy: -98.576 bonds (distance) P-C4' energy: -81.397 flat angles C4'-P-C4' energy: -92.238 flat angles P-C4'-P energy: -66.662 tors. eta vs tors. theta energy: -128.578 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1598.054601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.054601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.549509 (E_RNA) where: Base-Base interactions energy: -1139.112 where: short stacking energy: -468.724 Base-Backbone interact. energy: -2.458 local terms energy: -457.979585 where: bonds (distance) C4'-P energy: -73.350 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -98.108 flat angles P-C4'-P energy: -73.124 tors. eta vs tors. theta energy: -134.126 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1542.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.214090 (E_RNA) where: Base-Base interactions energy: -1104.844 where: short stacking energy: -450.704 Base-Backbone interact. energy: -1.450 local terms energy: -437.919889 where: bonds (distance) C4'-P energy: -83.783 bonds (distance) P-C4' energy: -80.003 flat angles C4'-P-C4' energy: -94.229 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -127.989 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1496.404318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.278971 (E_RNA) where: Base-Base interactions energy: -1083.956 where: short stacking energy: -421.221 Base-Backbone interact. energy: -2.295 local terms energy: -411.028383 where: bonds (distance) C4'-P energy: -77.695 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -114.523 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1460.657524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.657524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.843280 (E_RNA) where: Base-Base interactions energy: -1038.906 where: short stacking energy: -426.744 Base-Backbone interact. energy: -2.310 local terms energy: -420.627416 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -88.846 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -115.663 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1413.283192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.283192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.008598 (E_RNA) where: Base-Base interactions energy: -1003.571 where: short stacking energy: -402.739 Base-Backbone interact. energy: -1.400 local terms energy: -414.036988 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -90.970 flat angles P-C4'-P energy: -59.282 tors. eta vs tors. theta energy: -112.500 Dist. restrs. and SS energy: 5.725 (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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1384.639949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.639949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.787250 (E_RNA) where: Base-Base interactions energy: -977.795 where: short stacking energy: -383.907 Base-Backbone interact. energy: -0.789 local terms energy: -407.203629 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -95.233 flat angles P-C4'-P energy: -60.590 tors. eta vs tors. theta energy: -106.777 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1264.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.278494 (E_RNA) where: Base-Base interactions energy: -915.212 where: short stacking energy: -354.505 Base-Backbone interact. energy: 1.505 local terms energy: -351.571775 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -92.556 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1233.865275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.865275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.071166 (E_RNA) where: Base-Base interactions energy: -887.810 where: short stacking energy: -354.418 Base-Backbone interact. energy: 0.749 local terms energy: -368.009705 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -67.971 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -90.675 Dist. restrs. and SS energy: 21.206 (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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1212.910777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.910777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.045020 (E_RNA) where: Base-Base interactions energy: -893.876 where: short stacking energy: -350.331 Base-Backbone interact. energy: -1.158 local terms energy: -325.010829 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -89.028 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1640.575562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.575562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.232605 (E_RNA) where: Base-Base interactions energy: -1169.603 where: short stacking energy: -466.611 Base-Backbone interact. energy: -2.812 local terms energy: -468.817452 where: bonds (distance) C4'-P energy: -84.247 bonds (distance) P-C4' energy: -89.225 flat angles C4'-P-C4' energy: -96.087 flat angles P-C4'-P energy: -63.206 tors. eta vs tors. theta energy: -136.052 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1565.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.398290 (E_RNA) where: Base-Base interactions energy: -1122.728 where: short stacking energy: -460.051 Base-Backbone interact. energy: -1.203 local terms energy: -442.467319 where: bonds (distance) C4'-P energy: -82.440 bonds (distance) P-C4' energy: -76.873 flat angles C4'-P-C4' energy: -99.602 flat angles P-C4'-P energy: -60.429 tors. eta vs tors. theta energy: -123.123 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1564.372778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.372778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.471956 (E_RNA) where: Base-Base interactions energy: -1106.974 where: short stacking energy: -452.889 Base-Backbone interact. energy: -1.721 local terms energy: -458.776657 where: bonds (distance) C4'-P energy: -84.255 bonds (distance) P-C4' energy: -94.891 flat angles C4'-P-C4' energy: -90.062 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -129.743 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1497.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.911531 (E_RNA) where: Base-Base interactions energy: -1056.379 where: short stacking energy: -439.814 Base-Backbone interact. energy: -0.664 local terms energy: -441.868522 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -87.039 flat angles C4'-P-C4' energy: -92.749 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -125.207 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1443.575540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.501725 (E_RNA) where: Base-Base interactions energy: -1036.529 where: short stacking energy: -393.626 Base-Backbone interact. energy: -1.315 local terms energy: -407.657685 where: bonds (distance) C4'-P energy: -77.890 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -87.837 flat angles P-C4'-P energy: -59.364 tors. eta vs tors. theta energy: -110.809 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1459.878560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.878560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.566022 (E_RNA) where: Base-Base interactions energy: -1026.233 where: short stacking energy: -415.244 Base-Backbone interact. energy: -1.295 local terms energy: -433.037936 where: bonds (distance) C4'-P energy: -90.203 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -95.915 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -122.638 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1357.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.255914 (E_RNA) where: Base-Base interactions energy: -959.621 where: short stacking energy: -375.244 Base-Backbone interact. energy: 3.806 local terms energy: -402.441237 where: bonds (distance) C4'-P energy: -89.897 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -81.187 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -105.192 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1260.026352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.026352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.652034 (E_RNA) where: Base-Base interactions energy: -922.302 where: short stacking energy: -356.548 Base-Backbone interact. energy: -1.137 local terms energy: -355.212310 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -75.903 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -89.471 Dist. restrs. and SS energy: 18.626 (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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1253.081509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.081509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.271118 (E_RNA) where: Base-Base interactions energy: -904.765 where: short stacking energy: -353.717 Base-Backbone interact. energy: 1.646 local terms energy: -351.151848 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -67.371 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -96.104 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1224.212413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.212413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.111002 (E_RNA) where: Base-Base interactions energy: -898.898 where: short stacking energy: -351.997 Base-Backbone interact. energy: -2.888 local terms energy: -338.325416 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -97.661 Dist. restrs. and SS energy: 15.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1635.491056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.491056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.327083 (E_RNA) where: Base-Base interactions energy: -1148.381 where: short stacking energy: -469.135 Base-Backbone interact. energy: -1.166 local terms energy: -486.779926 where: bonds (distance) C4'-P energy: -93.398 bonds (distance) P-C4' energy: -95.586 flat angles C4'-P-C4' energy: -100.171 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -130.351 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1580.939770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.939770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.679523 (E_RNA) where: Base-Base interactions energy: -1109.887 where: short stacking energy: -445.557 Base-Backbone interact. energy: -0.417 local terms energy: -471.375859 where: bonds (distance) C4'-P energy: -73.020 bonds (distance) P-C4' energy: -93.823 flat angles C4'-P-C4' energy: -106.204 flat angles P-C4'-P energy: -75.828 tors. eta vs tors. theta energy: -122.499 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1557.642273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.642273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.011610 (E_RNA) where: Base-Base interactions energy: -1117.579 where: short stacking energy: -477.051 Base-Backbone interact. energy: -0.924 local terms energy: -442.508649 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -93.901 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -132.093 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1491.645506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.645506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.063273 (E_RNA) where: Base-Base interactions energy: -1068.182 where: short stacking energy: -449.111 Base-Backbone interact. energy: -2.198 local terms energy: -422.683296 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -81.669 flat angles C4'-P-C4' energy: -89.000 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -128.984 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: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1477.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.763046 (E_RNA) where: Base-Base interactions energy: -1077.374 where: short stacking energy: -439.346 Base-Backbone interact. energy: -1.711 local terms energy: -399.678521 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -73.658 flat angles C4'-P-C4' energy: -93.066 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -110.354 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1477.663357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.663357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.368406 (E_RNA) where: Base-Base interactions energy: -1057.328 where: short stacking energy: -430.615 Base-Backbone interact. energy: -1.292 local terms energy: -420.748760 where: bonds (distance) C4'-P energy: -72.823 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -91.676 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -115.685 Dist. restrs. and SS energy: 1.705 (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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1341.520031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.520031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.066952 (E_RNA) where: Base-Base interactions energy: -970.270 where: short stacking energy: -391.379 Base-Backbone interact. energy: -1.431 local terms energy: -373.365963 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -104.346 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1272.497782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.497782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.762353 (E_RNA) where: Base-Base interactions energy: -938.358 where: short stacking energy: -366.054 Base-Backbone interact. energy: -2.713 local terms energy: -346.691518 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -88.528 Dist. restrs. and SS energy: 15.265 (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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1238.346724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.346724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.786019 (E_RNA) where: Base-Base interactions energy: -899.577 where: short stacking energy: -358.757 Base-Backbone interact. energy: -2.336 local terms energy: -348.872950 where: bonds (distance) C4'-P energy: -71.868 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -84.896 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1202.791282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.791282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.606400 (E_RNA) where: Base-Base interactions energy: -866.315 where: short stacking energy: -341.561 Base-Backbone interact. energy: -2.864 local terms energy: -335.427397 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -89.562 Dist. restrs. and SS energy: 1.815 (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: 189 Temperature: 0.900000 Total energy: -1639.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.935115 (E_RNA) where: Base-Base interactions energy: -1156.446 where: short stacking energy: -474.650 Base-Backbone interact. energy: -0.073 local terms energy: -483.415979 where: bonds (distance) C4'-P energy: -87.658 bonds (distance) P-C4' energy: -82.116 flat angles C4'-P-C4' energy: -103.337 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: -139.060 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1561.912785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.912785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.674103 (E_RNA) where: Base-Base interactions energy: -1090.905 where: short stacking energy: -433.638 Base-Backbone interact. energy: -2.410 local terms energy: -470.358694 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -90.446 flat angles C4'-P-C4' energy: -98.354 flat angles P-C4'-P energy: -65.165 tors. eta vs tors. theta energy: -123.336 Dist. restrs. and SS energy: 1.761 (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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1568.404268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.404268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.873048 (E_RNA) where: Base-Base interactions energy: -1134.747 where: short stacking energy: -458.473 Base-Backbone interact. energy: -1.843 local terms energy: -433.283065 where: bonds (distance) C4'-P energy: -74.848 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -122.074 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1502.585508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.585508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.745044 (E_RNA) where: Base-Base interactions energy: -1082.541 where: short stacking energy: -452.576 Base-Backbone interact. energy: 0.078 local terms energy: -421.281994 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -82.345 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -131.422 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1458.296381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.296381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.391758 (E_RNA) where: Base-Base interactions energy: -1064.704 where: short stacking energy: -438.340 Base-Backbone interact. energy: -2.966 local terms energy: -396.721880 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -85.363 flat angles P-C4'-P energy: -56.387 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1453.332532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.332532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.853760 (E_RNA) where: Base-Base interactions energy: -1042.105 where: short stacking energy: -413.994 Base-Backbone interact. energy: 2.750 local terms energy: -415.498119 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -90.643 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -118.480 Dist. restrs. and SS energy: 1.521 (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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1334.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.504639 (E_RNA) where: Base-Base interactions energy: -960.517 where: short stacking energy: -367.288 Base-Backbone interact. energy: 0.037 local terms energy: -376.024362 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -75.636 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -103.595 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1253.870227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.902216 (E_RNA) where: Base-Base interactions energy: -926.456 where: short stacking energy: -354.764 Base-Backbone interact. energy: 2.206 local terms energy: -347.652392 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -71.274 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 18.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1210.274727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.274727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.479521 (E_RNA) where: Base-Base interactions energy: -885.375 where: short stacking energy: -353.326 Base-Backbone interact. energy: 2.985 local terms energy: -339.088833 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -78.711 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -97.265 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1247.100413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.100413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.810741 (E_RNA) where: Base-Base interactions energy: -892.007 where: short stacking energy: -356.963 Base-Backbone interact. energy: 2.826 local terms energy: -361.629860 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -102.658 Dist. restrs. and SS energy: 3.710 (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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1644.862504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.862504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.317376 (E_RNA) where: Base-Base interactions energy: -1180.156 where: short stacking energy: -449.063 Base-Backbone interact. energy: -0.759 local terms energy: -464.402210 where: bonds (distance) C4'-P energy: -77.319 bonds (distance) P-C4' energy: -84.270 flat angles C4'-P-C4' energy: -98.429 flat angles P-C4'-P energy: -69.239 tors. eta vs tors. theta energy: -135.145 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1582.683760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.683760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.763296 (E_RNA) where: Base-Base interactions energy: -1129.622 where: short stacking energy: -451.238 Base-Backbone interact. energy: -2.728 local terms energy: -451.413237 where: bonds (distance) C4'-P energy: -87.041 bonds (distance) P-C4' energy: -82.181 flat angles C4'-P-C4' energy: -93.454 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -128.910 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1555.808418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.808418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.240614 (E_RNA) where: Base-Base interactions energy: -1107.426 where: short stacking energy: -459.514 Base-Backbone interact. energy: -2.018 local terms energy: -447.796592 where: bonds (distance) C4'-P energy: -82.117 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -94.114 flat angles P-C4'-P energy: -66.989 tors. eta vs tors. theta energy: -129.996 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1504.591480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.591480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.403069 (E_RNA) where: Base-Base interactions energy: -1058.139 where: short stacking energy: -443.659 Base-Backbone interact. energy: -1.180 local terms energy: -446.083699 where: bonds (distance) C4'-P energy: -83.835 bonds (distance) P-C4' energy: -79.621 flat angles C4'-P-C4' energy: -94.861 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -125.845 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1453.177756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.177756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.371398 (E_RNA) where: Base-Base interactions energy: -1043.492 where: short stacking energy: -406.082 Base-Backbone interact. energy: -1.389 local terms energy: -415.490551 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -93.152 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -113.259 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1418.375060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.375060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.539513 (E_RNA) where: Base-Base interactions energy: -1021.879 where: short stacking energy: -397.799 Base-Backbone interact. energy: -1.745 local terms energy: -395.915028 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -93.280 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -118.074 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1354.737492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.737492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.603970 (E_RNA) where: Base-Base interactions energy: -971.341 where: short stacking energy: -392.898 Base-Backbone interact. energy: -0.037 local terms energy: -385.225946 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -77.921 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -63.900 tors. eta vs tors. theta energy: -97.798 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1276.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.111619 (E_RNA) where: Base-Base interactions energy: -918.846 where: short stacking energy: -375.538 Base-Backbone interact. energy: 0.807 local terms energy: -378.072564 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -87.309 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -107.302 Dist. restrs. and SS energy: 19.684 (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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1285.998731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.998731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.530937 (E_RNA) where: Base-Base interactions energy: -931.999 where: short stacking energy: -362.709 Base-Backbone interact. energy: -0.443 local terms energy: -356.088787 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -90.386 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -101.372 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1190.320298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.320298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.196645 (E_RNA) where: Base-Base interactions energy: -855.575 where: short stacking energy: -331.689 Base-Backbone interact. energy: 1.181 local terms energy: -346.803310 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -71.737 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 10.876 (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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1636.506317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.506317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.522583 (E_RNA) where: Base-Base interactions energy: -1167.984 where: short stacking energy: -464.994 Base-Backbone interact. energy: -0.843 local terms energy: -468.695365 where: bonds (distance) C4'-P energy: -85.244 bonds (distance) P-C4' energy: -86.466 flat angles C4'-P-C4' energy: -101.505 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -129.536 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1594.714868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.714868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.076572 (E_RNA) where: Base-Base interactions energy: -1129.605 where: short stacking energy: -447.308 Base-Backbone interact. energy: -0.649 local terms energy: -465.822782 where: bonds (distance) C4'-P energy: -86.024 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -100.830 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -128.946 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1559.902896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.902896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.663185 (E_RNA) where: Base-Base interactions energy: -1112.243 where: short stacking energy: -457.100 Base-Backbone interact. energy: -0.516 local terms energy: -448.903863 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -86.941 flat angles C4'-P-C4' energy: -104.089 flat angles P-C4'-P energy: -63.437 tors. eta vs tors. theta energy: -127.229 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1474.384118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.384118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.868284 (E_RNA) where: Base-Base interactions energy: -1051.130 where: short stacking energy: -421.935 Base-Backbone interact. energy: -2.344 local terms energy: -421.394847 where: bonds (distance) C4'-P energy: -75.825 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -91.414 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -114.537 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1448.721545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.721545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.504800 (E_RNA) where: Base-Base interactions energy: -1032.967 where: short stacking energy: -413.916 Base-Backbone interact. energy: -0.431 local terms energy: -416.106731 where: bonds (distance) C4'-P energy: -77.092 bonds (distance) P-C4' energy: -76.876 flat angles C4'-P-C4' energy: -93.601 flat angles P-C4'-P energy: -57.329 tors. eta vs tors. theta energy: -111.209 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1389.005173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.005173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.445321 (E_RNA) where: Base-Base interactions energy: -977.694 where: short stacking energy: -394.901 Base-Backbone interact. energy: -0.590 local terms energy: -413.160819 where: bonds (distance) C4'-P energy: -80.456 bonds (distance) P-C4' energy: -82.790 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -61.409 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1384.497504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.497504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.845848 (E_RNA) where: Base-Base interactions energy: -973.241 where: short stacking energy: -382.945 Base-Backbone interact. energy: -2.278 local terms energy: -410.327251 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -93.377 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -111.380 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1249.404872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.404872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.213243 (E_RNA) where: Base-Base interactions energy: -915.638 where: short stacking energy: -355.895 Base-Backbone interact. energy: -1.523 local terms energy: -346.052290 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -84.063 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1222.925410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.925410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.684767 (E_RNA) where: Base-Base interactions energy: -891.368 where: short stacking energy: -356.862 Base-Backbone interact. energy: -3.005 local terms energy: -334.311889 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -91.550 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1203.830184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.830184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.750595 (E_RNA) where: Base-Base interactions energy: -861.560 where: short stacking energy: -351.606 Base-Backbone interact. energy: -1.433 local terms energy: -348.757118 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -74.142 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -92.515 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1624.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.850779 (E_RNA) where: Base-Base interactions energy: -1162.509 where: short stacking energy: -464.434 Base-Backbone interact. energy: -1.741 local terms energy: -461.600089 where: bonds (distance) C4'-P energy: -85.345 bonds (distance) P-C4' energy: -82.793 flat angles C4'-P-C4' energy: -99.697 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -133.291 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: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1562.881410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.100862 (E_RNA) where: Base-Base interactions energy: -1113.941 where: short stacking energy: -460.120 Base-Backbone interact. energy: 0.653 local terms energy: -451.813482 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -89.903 flat angles C4'-P-C4' energy: -100.708 flat angles P-C4'-P energy: -68.234 tors. eta vs tors. theta energy: -119.708 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1551.409520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.409520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.664938 (E_RNA) where: Base-Base interactions energy: -1120.800 where: short stacking energy: -459.317 Base-Backbone interact. energy: -1.812 local terms energy: -429.053872 where: bonds (distance) C4'-P energy: -85.724 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -86.772 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -125.086 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1487.645100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.645100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.636998 (E_RNA) where: Base-Base interactions energy: -1075.141 where: short stacking energy: -430.110 Base-Backbone interact. energy: 3.276 local terms energy: -417.772338 where: bonds (distance) C4'-P energy: -75.038 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -96.626 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -119.440 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1475.081877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.081877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.359820 (E_RNA) where: Base-Base interactions energy: -1047.848 where: short stacking energy: -427.800 Base-Backbone interact. energy: 0.183 local terms energy: -428.695196 where: bonds (distance) C4'-P energy: -72.321 bonds (distance) P-C4' energy: -83.192 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1406.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.840406 (E_RNA) where: Base-Base interactions energy: -1012.353 where: short stacking energy: -406.379 Base-Backbone interact. energy: -1.860 local terms energy: -393.627148 where: bonds (distance) C4'-P energy: -78.025 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -92.034 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -113.574 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1426.958542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.958542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.582334 (E_RNA) where: Base-Base interactions energy: -1009.340 where: short stacking energy: -413.997 Base-Backbone interact. energy: -2.475 local terms energy: -416.767230 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -78.649 flat angles C4'-P-C4' energy: -89.201 flat angles P-C4'-P energy: -63.765 tors. eta vs tors. theta energy: -109.760 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1260.789930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.789930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.845707 (E_RNA) where: Base-Base interactions energy: -911.163 where: short stacking energy: -347.261 Base-Backbone interact. energy: -2.338 local terms energy: -359.344175 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -84.944 flat angles C4'-P-C4' energy: -78.300 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -93.572 Dist. restrs. and SS energy: 12.056 (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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1230.179527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.179527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.054512 (E_RNA) where: Base-Base interactions energy: -903.968 where: short stacking energy: -348.068 Base-Backbone interact. energy: -1.101 local terms energy: -329.985203 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 4.875 (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: 192 Temperature: 1.350000 Total energy: -1175.280257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.280257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.980755 (E_RNA) where: Base-Base interactions energy: -856.871 where: short stacking energy: -324.191 Base-Backbone interact. energy: -1.080 local terms energy: -326.030455 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -78.950 Dist. restrs. and SS energy: 8.700 (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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1630.808878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.808878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.064607 (E_RNA) where: Base-Base interactions energy: -1166.894 where: short stacking energy: -469.542 Base-Backbone interact. energy: -0.342 local terms energy: -464.827944 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -79.395 flat angles C4'-P-C4' energy: -105.133 flat angles P-C4'-P energy: -68.829 tors. eta vs tors. theta energy: -131.290 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1557.405339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.405339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.260647 (E_RNA) where: Base-Base interactions energy: -1109.033 where: short stacking energy: -451.076 Base-Backbone interact. energy: -0.955 local terms energy: -448.272564 where: bonds (distance) C4'-P energy: -75.239 bonds (distance) P-C4' energy: -90.650 flat angles C4'-P-C4' energy: -92.621 flat angles P-C4'-P energy: -67.285 tors. eta vs tors. theta energy: -122.479 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: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1525.884409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.884409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.709923 (E_RNA) where: Base-Base interactions energy: -1084.490 where: short stacking energy: -427.336 Base-Backbone interact. energy: -0.563 local terms energy: -441.656479 where: bonds (distance) C4'-P energy: -84.202 bonds (distance) P-C4' energy: -83.394 flat angles C4'-P-C4' energy: -95.663 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1504.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.238921 (E_RNA) where: Base-Base interactions energy: -1083.389 where: short stacking energy: -431.524 Base-Backbone interact. energy: -0.817 local terms energy: -421.033433 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -114.228 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1482.466057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.466057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.672775 (E_RNA) where: Base-Base interactions energy: -1082.817 where: short stacking energy: -420.052 Base-Backbone interact. energy: 1.295 local terms energy: -402.150408 where: bonds (distance) C4'-P energy: -68.566 bonds (distance) P-C4' energy: -82.387 flat angles C4'-P-C4' energy: -79.073 flat angles P-C4'-P energy: -57.207 tors. eta vs tors. theta energy: -114.918 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1468.532259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.532259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.874367 (E_RNA) where: Base-Base interactions energy: -1055.102 where: short stacking energy: -443.628 Base-Backbone interact. energy: -2.715 local terms energy: -412.057188 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -92.976 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -131.318 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1382.546934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.546934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.291241 (E_RNA) where: Base-Base interactions energy: -1014.771 where: short stacking energy: -400.943 Base-Backbone interact. energy: -1.367 local terms energy: -369.153035 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -104.716 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1269.844389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.844389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.995074 (E_RNA) where: Base-Base interactions energy: -918.569 where: short stacking energy: -364.748 Base-Backbone interact. energy: -2.105 local terms energy: -356.321428 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -105.465 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1265.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.076095 (E_RNA) where: Base-Base interactions energy: -933.873 where: short stacking energy: -361.235 Base-Backbone interact. energy: -3.729 local terms energy: -342.474438 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -100.645 Dist. restrs. and SS energy: 14.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1153.422477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.422477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.007611 (E_RNA) where: Base-Base interactions energy: -830.754 where: short stacking energy: -316.184 Base-Backbone interact. energy: 1.040 local terms energy: -332.293452 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -71.092 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1623.150758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.150758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.744038 (E_RNA) where: Base-Base interactions energy: -1164.424 where: short stacking energy: -467.191 Base-Backbone interact. energy: -0.406 local terms energy: -458.913350 where: bonds (distance) C4'-P energy: -91.650 bonds (distance) P-C4' energy: -81.167 flat angles C4'-P-C4' energy: -108.324 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -134.396 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1565.318424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.318424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.517403 (E_RNA) where: Base-Base interactions energy: -1116.844 where: short stacking energy: -473.026 Base-Backbone interact. energy: -1.390 local terms energy: -454.283214 where: bonds (distance) C4'-P energy: -79.732 bonds (distance) P-C4' energy: -84.520 flat angles C4'-P-C4' energy: -99.542 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -128.744 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1536.370871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.370871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.831469 (E_RNA) where: Base-Base interactions energy: -1095.299 where: short stacking energy: -429.534 Base-Backbone interact. energy: -1.720 local terms energy: -440.812823 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -90.337 flat angles P-C4'-P energy: -73.406 tors. eta vs tors. theta energy: -119.825 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1512.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.580579 (E_RNA) where: Base-Base interactions energy: -1068.211 where: short stacking energy: -450.584 Base-Backbone interact. energy: 0.883 local terms energy: -446.252018 where: bonds (distance) C4'-P energy: -87.709 bonds (distance) P-C4' energy: -75.659 flat angles C4'-P-C4' energy: -100.625 flat angles P-C4'-P energy: -58.760 tors. eta vs tors. theta energy: -123.499 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1432.328910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.328910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.420726 (E_RNA) where: Base-Base interactions energy: -1023.531 where: short stacking energy: -391.514 Base-Backbone interact. energy: -0.988 local terms energy: -408.901998 where: bonds (distance) C4'-P energy: -73.332 bonds (distance) P-C4' energy: -78.194 flat angles C4'-P-C4' energy: -91.250 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -109.745 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1448.458935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.458935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.349618 (E_RNA) where: Base-Base interactions energy: -1047.094 where: short stacking energy: -426.117 Base-Backbone interact. energy: -1.399 local terms energy: -401.856184 where: bonds (distance) C4'-P energy: -77.491 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -80.949 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -123.510 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1408.406782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.406782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.429144 (E_RNA) where: Base-Base interactions energy: -1009.650 where: short stacking energy: -413.428 Base-Backbone interact. energy: 3.282 local terms energy: -404.061605 where: bonds (distance) C4'-P energy: -69.122 bonds (distance) P-C4' energy: -76.754 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -65.063 tors. eta vs tors. theta energy: -113.498 Dist. restrs. and SS energy: 2.022 (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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1286.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.558506 (E_RNA) where: Base-Base interactions energy: -937.778 where: short stacking energy: -365.839 Base-Backbone interact. energy: -1.694 local terms energy: -360.085809 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -83.364 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -92.519 Dist. restrs. and SS energy: 12.839 (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: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1231.995556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.995556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.256979 (E_RNA) where: Base-Base interactions energy: -894.165 where: short stacking energy: -343.969 Base-Backbone interact. energy: 1.245 local terms energy: -353.337182 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -77.429 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1191.220641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.220641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.261834 (E_RNA) where: Base-Base interactions energy: -865.617 where: short stacking energy: -332.428 Base-Backbone interact. energy: -2.380 local terms energy: -339.264034 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -91.689 Dist. restrs. and SS energy: 16.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1642.676452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.676452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.252395 (E_RNA) where: Base-Base interactions energy: -1181.251 where: short stacking energy: -476.754 Base-Backbone interact. energy: -1.730 local terms energy: -460.271514 where: bonds (distance) C4'-P energy: -75.237 bonds (distance) P-C4' energy: -89.127 flat angles C4'-P-C4' energy: -98.982 flat angles P-C4'-P energy: -66.041 tors. eta vs tors. theta energy: -130.884 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1584.646454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.646454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.066364 (E_RNA) where: Base-Base interactions energy: -1116.374 where: short stacking energy: -465.876 Base-Backbone interact. energy: -1.690 local terms energy: -468.002987 where: bonds (distance) C4'-P energy: -80.509 bonds (distance) P-C4' energy: -86.906 flat angles C4'-P-C4' energy: -98.984 flat angles P-C4'-P energy: -71.024 tors. eta vs tors. theta energy: -130.580 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1533.039445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.039445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.774044 (E_RNA) where: Base-Base interactions energy: -1092.333 where: short stacking energy: -451.914 Base-Backbone interact. energy: -0.945 local terms energy: -440.495286 where: bonds (distance) C4'-P energy: -79.942 bonds (distance) P-C4' energy: -81.227 flat angles C4'-P-C4' energy: -87.637 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -126.753 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1485.598439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.598439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.839451 (E_RNA) where: Base-Base interactions energy: -1065.885 where: short stacking energy: -426.958 Base-Backbone interact. energy: 0.717 local terms energy: -421.671400 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -87.368 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -122.260 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1446.510401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.510401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.397691 (E_RNA) where: Base-Base interactions energy: -1018.626 where: short stacking energy: -417.343 Base-Backbone interact. energy: -0.196 local terms energy: -429.575356 where: bonds (distance) C4'-P energy: -85.135 bonds (distance) P-C4' energy: -83.623 flat angles C4'-P-C4' energy: -87.237 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -117.913 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1428.443146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.443146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.451485 (E_RNA) where: Base-Base interactions energy: -1023.765 where: short stacking energy: -406.671 Base-Backbone interact. energy: -1.217 local terms energy: -405.469032 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -115.215 Dist. restrs. and SS energy: 2.008 (S_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: 195 Temperature: 1.200000 Total energy: -1384.544130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.544130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.125728 (E_RNA) where: Base-Base interactions energy: -983.568 where: short stacking energy: -398.408 Base-Backbone interact. energy: -2.348 local terms energy: -402.208930 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -80.061 flat angles C4'-P-C4' energy: -94.274 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -110.822 Dist. restrs. and SS energy: 3.582 (S_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: 195 Temperature: 1.250000 Total energy: -1320.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.068802 (E_RNA) where: Base-Base interactions energy: -945.647 where: short stacking energy: -376.990 Base-Backbone interact. energy: 1.323 local terms energy: -377.745124 where: bonds (distance) C4'-P energy: -65.931 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -101.118 Dist. restrs. and SS energy: 1.980 (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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1228.719564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.719564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.274604 (E_RNA) where: Base-Base interactions energy: -913.536 where: short stacking energy: -369.905 Base-Backbone interact. energy: -2.073 local terms energy: -337.665889 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 24.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1237.418645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.418645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.875824 (E_RNA) where: Base-Base interactions energy: -899.362 where: short stacking energy: -349.463 Base-Backbone interact. energy: 0.713 local terms energy: -356.227351 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -99.883 Dist. restrs. and SS energy: 17.457 (S_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: 196 Temperature: 0.900000 Total energy: -1628.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.898781 (E_RNA) where: Base-Base interactions energy: -1150.635 where: short stacking energy: -465.822 Base-Backbone interact. energy: -0.446 local terms energy: -478.818236 where: bonds (distance) C4'-P energy: -88.578 bonds (distance) P-C4' energy: -89.530 flat angles C4'-P-C4' energy: -99.801 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -133.282 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1589.436528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.436528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.267757 (E_RNA) where: Base-Base interactions energy: -1131.346 where: short stacking energy: -456.424 Base-Backbone interact. energy: -1.322 local terms energy: -458.600081 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -87.049 flat angles C4'-P-C4' energy: -99.940 flat angles P-C4'-P energy: -74.584 tors. eta vs tors. theta energy: -127.512 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1542.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.324657 (E_RNA) where: Base-Base interactions energy: -1100.553 where: short stacking energy: -456.378 Base-Backbone interact. energy: 0.372 local terms energy: -443.143416 where: bonds (distance) C4'-P energy: -76.186 bonds (distance) P-C4' energy: -77.226 flat angles C4'-P-C4' energy: -99.217 flat angles P-C4'-P energy: -64.264 tors. eta vs tors. theta energy: -126.250 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1491.480025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.480025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.698652 (E_RNA) where: Base-Base interactions energy: -1054.552 where: short stacking energy: -447.863 Base-Backbone interact. energy: -1.686 local terms energy: -437.461216 where: bonds (distance) C4'-P energy: -83.369 bonds (distance) P-C4' energy: -70.335 flat angles C4'-P-C4' energy: -102.157 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -123.683 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1455.629756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.629756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.868637 (E_RNA) where: Base-Base interactions energy: -1050.700 where: short stacking energy: -429.612 Base-Backbone interact. energy: -0.891 local terms energy: -407.276843 where: bonds (distance) C4'-P energy: -75.631 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -119.485 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1450.375577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.375577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.730369 (E_RNA) where: Base-Base interactions energy: -1038.093 where: short stacking energy: -421.055 Base-Backbone interact. energy: -1.113 local terms energy: -412.524729 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -81.326 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -64.624 tors. eta vs tors. theta energy: -117.757 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1392.451174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.451174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.163477 (E_RNA) where: Base-Base interactions energy: -968.734 where: short stacking energy: -394.694 Base-Backbone interact. energy: -0.036 local terms energy: -426.393463 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -87.135 flat angles C4'-P-C4' energy: -93.221 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -114.350 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1306.837752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.837752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.699484 (E_RNA) where: Base-Base interactions energy: -933.292 where: short stacking energy: -380.585 Base-Backbone interact. energy: -1.535 local terms energy: -379.871534 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -92.117 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -111.963 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1238.920382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.920382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.559217 (E_RNA) where: Base-Base interactions energy: -888.483 where: short stacking energy: -368.391 Base-Backbone interact. energy: -0.390 local terms energy: -355.685716 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -78.197 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -88.915 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1200.987327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.987327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.605574 (E_RNA) where: Base-Base interactions energy: -885.197 where: short stacking energy: -346.114 Base-Backbone interact. energy: -0.050 local terms energy: -334.358097 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -74.960 flat angles C4'-P-C4' energy: -69.427 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -86.244 Dist. restrs. and SS energy: 18.618 (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: 197 Temperature: 0.900000 Total energy: -1628.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.760672 (E_RNA) where: Base-Base interactions energy: -1151.626 where: short stacking energy: -462.892 Base-Backbone interact. energy: -1.296 local terms energy: -475.838418 where: bonds (distance) C4'-P energy: -85.281 bonds (distance) P-C4' energy: -94.144 flat angles C4'-P-C4' energy: -93.804 flat angles P-C4'-P energy: -70.732 tors. eta vs tors. theta energy: -131.879 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1586.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.624390 (E_RNA) where: Base-Base interactions energy: -1124.255 where: short stacking energy: -458.811 Base-Backbone interact. energy: -0.853 local terms energy: -462.516413 where: bonds (distance) C4'-P energy: -77.342 bonds (distance) P-C4' energy: -83.163 flat angles C4'-P-C4' energy: -96.986 flat angles P-C4'-P energy: -69.836 tors. eta vs tors. theta energy: -135.189 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1544.309981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.309981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.602459 (E_RNA) where: Base-Base interactions energy: -1095.346 where: short stacking energy: -449.818 Base-Backbone interact. energy: -3.188 local terms energy: -447.068344 where: bonds (distance) C4'-P energy: -84.346 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -69.020 tors. eta vs tors. theta energy: -129.723 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1474.398130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.735309 (E_RNA) where: Base-Base interactions energy: -1041.273 where: short stacking energy: -433.533 Base-Backbone interact. energy: -1.619 local terms energy: -432.842881 where: bonds (distance) C4'-P energy: -87.662 bonds (distance) P-C4' energy: -78.256 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -124.978 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1448.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.684117 (E_RNA) where: Base-Base interactions energy: -1024.888 where: short stacking energy: -414.244 Base-Backbone interact. energy: -2.199 local terms energy: -426.597201 where: bonds (distance) C4'-P energy: -76.858 bonds (distance) P-C4' energy: -80.316 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -118.209 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1447.294951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.294951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.185397 (E_RNA) where: Base-Base interactions energy: -1051.577 where: short stacking energy: -444.232 Base-Backbone interact. energy: 1.185 local terms energy: -397.793191 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -118.820 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1388.872556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.872556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.761675 (E_RNA) where: Base-Base interactions energy: -979.970 where: short stacking energy: -397.020 Base-Backbone interact. energy: 0.188 local terms energy: -410.979713 where: bonds (distance) C4'-P energy: -82.962 bonds (distance) P-C4' energy: -76.688 flat angles C4'-P-C4' energy: -89.406 flat angles P-C4'-P energy: -53.055 tors. eta vs tors. theta energy: -108.869 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1301.703636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.703636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.373046 (E_RNA) where: Base-Base interactions energy: -917.789 where: short stacking energy: -357.525 Base-Backbone interact. energy: -1.298 local terms energy: -388.285743 where: bonds (distance) C4'-P energy: -71.449 bonds (distance) P-C4' energy: -82.401 flat angles C4'-P-C4' energy: -91.457 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -88.446 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1261.152132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.152132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.214739 (E_RNA) where: Base-Base interactions energy: -911.598 where: short stacking energy: -349.472 Base-Backbone interact. energy: -0.795 local terms energy: -355.821080 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -68.708 flat angles C4'-P-C4' energy: -78.711 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1198.739954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.739954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.806844 (E_RNA) where: Base-Base interactions energy: -888.121 where: short stacking energy: -360.465 Base-Backbone interact. energy: 0.217 local terms energy: -332.902576 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -92.753 Dist. restrs. and SS energy: 22.067 (S_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: 198 Temperature: 0.900000 Total energy: -1617.178627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.178627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.531655 (E_RNA) where: Base-Base interactions energy: -1153.900 where: short stacking energy: -467.794 Base-Backbone interact. energy: 0.808 local terms energy: -464.439208 where: bonds (distance) C4'-P energy: -81.626 bonds (distance) P-C4' energy: -86.283 flat angles C4'-P-C4' energy: -106.415 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -130.377 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1580.065740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.065740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.596550 (E_RNA) where: Base-Base interactions energy: -1119.838 where: short stacking energy: -449.976 Base-Backbone interact. energy: -0.510 local terms energy: -463.248661 where: bonds (distance) C4'-P energy: -85.776 bonds (distance) P-C4' energy: -86.676 flat angles C4'-P-C4' energy: -104.842 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -123.956 Dist. restrs. and SS energy: 3.531 (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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1560.916563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.916563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.893032 (E_RNA) where: Base-Base interactions energy: -1113.577 where: short stacking energy: -448.960 Base-Backbone interact. energy: -0.163 local terms energy: -448.153204 where: bonds (distance) C4'-P energy: -81.427 bonds (distance) P-C4' energy: -92.234 flat angles C4'-P-C4' energy: -89.595 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -125.746 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1504.586905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.586905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.338921 (E_RNA) where: Base-Base interactions energy: -1078.966 where: short stacking energy: -432.644 Base-Backbone interact. energy: -1.445 local terms energy: -425.928124 where: bonds (distance) C4'-P energy: -82.102 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -85.504 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -123.454 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1474.583451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.583451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.219698 (E_RNA) where: Base-Base interactions energy: -1041.982 where: short stacking energy: -419.203 Base-Backbone interact. energy: -0.492 local terms energy: -433.745872 where: bonds (distance) C4'-P energy: -83.425 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -89.915 flat angles P-C4'-P energy: -64.271 tors. eta vs tors. theta energy: -114.817 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1431.396975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.396975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.660181 (E_RNA) where: Base-Base interactions energy: -1043.543 where: short stacking energy: -425.225 Base-Backbone interact. energy: 1.291 local terms energy: -395.408288 where: bonds (distance) C4'-P energy: -76.209 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -88.739 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -116.011 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1331.866560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.866560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.764305 (E_RNA) where: Base-Base interactions energy: -948.456 where: short stacking energy: -392.123 Base-Backbone interact. energy: 0.952 local terms energy: -390.259667 where: bonds (distance) C4'-P energy: -87.708 bonds (distance) P-C4' energy: -78.614 flat angles C4'-P-C4' energy: -81.483 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -104.018 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1382.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.373498 (E_RNA) where: Base-Base interactions energy: -983.251 where: short stacking energy: -388.428 Base-Backbone interact. energy: -1.145 local terms energy: -400.977117 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -87.214 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -110.710 Dist. restrs. and SS energy: 2.792 (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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1238.555745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.555745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.326621 (E_RNA) where: Base-Base interactions energy: -879.779 where: short stacking energy: -347.440 Base-Backbone interact. energy: 0.647 local terms energy: -379.194806 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -80.650 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -61.200 tors. eta vs tors. theta energy: -98.682 Dist. restrs. and SS energy: 19.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1212.134546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.134546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.320943 (E_RNA) where: Base-Base interactions energy: -898.619 where: short stacking energy: -348.608 Base-Backbone interact. energy: -0.129 local terms energy: -319.572664 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1607.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.834433 (E_RNA) where: Base-Base interactions energy: -1142.382 where: short stacking energy: -452.361 Base-Backbone interact. energy: -0.755 local terms energy: -467.696953 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -87.673 flat angles C4'-P-C4' energy: -99.231 flat angles P-C4'-P energy: -78.199 tors. eta vs tors. theta energy: -123.636 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1585.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.712940 (E_RNA) where: Base-Base interactions energy: -1119.059 where: short stacking energy: -448.319 Base-Backbone interact. energy: -3.937 local terms energy: -464.716876 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -92.656 flat angles C4'-P-C4' energy: -103.701 flat angles P-C4'-P energy: -56.828 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1534.082852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.082852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.933500 (E_RNA) where: Base-Base interactions energy: -1091.332 where: short stacking energy: -455.680 Base-Backbone interact. energy: -1.315 local terms energy: -443.286237 where: bonds (distance) C4'-P energy: -80.124 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -92.139 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -127.696 Dist. restrs. and SS energy: 1.851 (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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1513.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.062046 (E_RNA) where: Base-Base interactions energy: -1095.579 where: short stacking energy: -432.570 Base-Backbone interact. energy: -1.809 local terms energy: -416.674345 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -98.054 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -118.524 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1458.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.554433 (E_RNA) where: Base-Base interactions energy: -1038.544 where: short stacking energy: -420.671 Base-Backbone interact. energy: -2.160 local terms energy: -428.849572 where: bonds (distance) C4'-P energy: -82.506 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -68.812 tors. eta vs tors. theta energy: -114.420 Dist. restrs. and SS energy: 10.982 (S_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: 199 Temperature: 1.150000 Total energy: -1402.482291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.482291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.265577 (E_RNA) where: Base-Base interactions energy: -996.000 where: short stacking energy: -417.577 Base-Backbone interact. energy: -0.935 local terms energy: -410.330802 where: bonds (distance) C4'-P energy: -78.987 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -84.141 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -119.105 Dist. restrs. and SS energy: 4.783 (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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1338.771770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.771770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.522297 (E_RNA) where: Base-Base interactions energy: -962.969 where: short stacking energy: -393.437 Base-Backbone interact. energy: -1.749 local terms energy: -379.804718 where: bonds (distance) C4'-P energy: -69.503 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -96.384 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -101.909 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1310.013438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.013438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.942670 (E_RNA) where: Base-Base interactions energy: -938.708 where: short stacking energy: -375.701 Base-Backbone interact. energy: -2.916 local terms energy: -373.319562 where: bonds (distance) C4'-P energy: -83.545 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -103.270 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1236.374016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.374016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.932112 (E_RNA) where: Base-Base interactions energy: -913.841 where: short stacking energy: -364.224 Base-Backbone interact. energy: 0.620 local terms energy: -341.710892 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -84.557 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -97.683 Dist. restrs. and SS energy: 18.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1177.548645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.548645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.066174 (E_RNA) where: Base-Base interactions energy: -854.921 where: short stacking energy: -355.095 Base-Backbone interact. energy: -2.341 local terms energy: -330.804174 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1629.179431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.179431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.615937 (E_RNA) where: Base-Base interactions energy: -1160.435 where: short stacking energy: -463.851 Base-Backbone interact. energy: 0.779 local terms energy: -470.960316 where: bonds (distance) C4'-P energy: -89.792 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -79.762 tors. eta vs tors. theta energy: -133.786 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1571.616550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.616550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.910106 (E_RNA) where: Base-Base interactions energy: -1103.586 where: short stacking energy: -447.340 Base-Backbone interact. energy: -1.926 local terms energy: -467.397624 where: bonds (distance) C4'-P energy: -86.609 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -97.623 flat angles P-C4'-P energy: -72.910 tors. eta vs tors. theta energy: -128.605 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1567.556217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.556217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.020497 (E_RNA) where: Base-Base interactions energy: -1119.568 where: short stacking energy: -437.559 Base-Backbone interact. energy: -2.861 local terms energy: -445.591256 where: bonds (distance) C4'-P energy: -77.961 bonds (distance) P-C4' energy: -73.376 flat angles C4'-P-C4' energy: -100.132 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -130.944 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1514.090406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.090406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.452454 (E_RNA) where: Base-Base interactions energy: -1088.175 where: short stacking energy: -442.871 Base-Backbone interact. energy: -2.037 local terms energy: -425.240602 where: bonds (distance) C4'-P energy: -75.857 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -88.913 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -119.242 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1486.628583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.628583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.185862 (E_RNA) where: Base-Base interactions energy: -1066.015 where: short stacking energy: -438.173 Base-Backbone interact. energy: -1.425 local terms energy: -419.746311 where: bonds (distance) C4'-P energy: -73.978 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -53.443 tors. eta vs tors. theta energy: -132.505 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: 200 Temperature: 1.150000 Total energy: -1455.952634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.952634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.921517 (E_RNA) where: Base-Base interactions energy: -1039.282 where: short stacking energy: -405.720 Base-Backbone interact. energy: 0.502 local terms energy: -418.141506 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -99.755 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -112.210 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1380.447550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.447550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.276658 (E_RNA) where: Base-Base interactions energy: -994.888 where: short stacking energy: -386.542 Base-Backbone interact. energy: -1.404 local terms energy: -385.984600 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -93.819 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -106.979 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1301.981874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.981874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.637093 (E_RNA) where: Base-Base interactions energy: -924.496 where: short stacking energy: -377.077 Base-Backbone interact. energy: -2.366 local terms energy: -379.774613 where: bonds (distance) C4'-P energy: -80.434 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -90.378 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -99.291 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1228.620870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.620870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.747144 (E_RNA) where: Base-Base interactions energy: -915.496 where: short stacking energy: -366.380 Base-Backbone interact. energy: -0.013 local terms energy: -334.237564 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -85.199 Dist. restrs. and SS energy: 21.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1175.757443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.757443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.455244 (E_RNA) where: Base-Base interactions energy: -825.542 where: short stacking energy: -327.761 Base-Backbone interact. energy: 3.515 local terms energy: -359.427586 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -59.804 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1628.106870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.106870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.260532 (E_RNA) where: Base-Base interactions energy: -1163.845 where: short stacking energy: -471.583 Base-Backbone interact. energy: -2.429 local terms energy: -463.986728 where: bonds (distance) C4'-P energy: -86.853 bonds (distance) P-C4' energy: -79.961 flat angles C4'-P-C4' energy: -92.215 flat angles P-C4'-P energy: -72.704 tors. eta vs tors. theta energy: -132.254 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1593.068235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.068235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.925351 (E_RNA) where: Base-Base interactions energy: -1125.462 where: short stacking energy: -470.804 Base-Backbone interact. energy: -1.712 local terms energy: -466.751606 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -85.816 flat angles C4'-P-C4' energy: -107.434 flat angles P-C4'-P energy: -69.962 tors. eta vs tors. theta energy: -126.994 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: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1569.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.458701 (E_RNA) where: Base-Base interactions energy: -1128.868 where: short stacking energy: -450.196 Base-Backbone interact. energy: 0.896 local terms energy: -443.485791 where: bonds (distance) C4'-P energy: -81.065 bonds (distance) P-C4' energy: -85.158 flat angles C4'-P-C4' energy: -93.815 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -123.288 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1512.755528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.755528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.694546 (E_RNA) where: Base-Base interactions energy: -1080.648 where: short stacking energy: -462.183 Base-Backbone interact. energy: -0.619 local terms energy: -433.427716 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -96.043 flat angles C4'-P-C4' energy: -88.346 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -134.447 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1473.768913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.768913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.181239 (E_RNA) where: Base-Base interactions energy: -1051.492 where: short stacking energy: -438.456 Base-Backbone interact. energy: -1.442 local terms energy: -422.247676 where: bonds (distance) C4'-P energy: -79.433 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -82.169 flat angles P-C4'-P energy: -62.873 tors. eta vs tors. theta energy: -119.472 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1470.430478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.430478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.141623 (E_RNA) where: Base-Base interactions energy: -1080.511 where: short stacking energy: -419.884 Base-Backbone interact. energy: 0.830 local terms energy: -392.460794 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -80.367 flat angles P-C4'-P energy: -56.895 tors. eta vs tors. theta energy: -108.937 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1388.078105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.078105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.814515 (E_RNA) where: Base-Base interactions energy: -987.648 where: short stacking energy: -385.694 Base-Backbone interact. energy: -0.499 local terms energy: -401.667570 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -92.718 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -115.674 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1290.243790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.243790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.761116 (E_RNA) where: Base-Base interactions energy: -933.930 where: short stacking energy: -370.500 Base-Backbone interact. energy: 2.459 local terms energy: -365.290160 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -66.669 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -99.616 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1235.508271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.508271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.047197 (E_RNA) where: Base-Base interactions energy: -894.669 where: short stacking energy: -343.651 Base-Backbone interact. energy: -0.999 local terms energy: -352.379404 where: bonds (distance) C4'-P energy: -60.897 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1185.250231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.250231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.491264 (E_RNA) where: Base-Base interactions energy: -880.715 where: short stacking energy: -345.235 Base-Backbone interact. energy: -0.377 local terms energy: -308.398852 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1618.631830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.631830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.752415 (E_RNA) where: Base-Base interactions energy: -1149.804 where: short stacking energy: -473.482 Base-Backbone interact. energy: -1.356 local terms energy: -471.592441 where: bonds (distance) C4'-P energy: -83.776 bonds (distance) P-C4' energy: -85.750 flat angles C4'-P-C4' energy: -101.639 flat angles P-C4'-P energy: -70.695 tors. eta vs tors. theta energy: -129.732 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1574.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.565279 (E_RNA) where: Base-Base interactions energy: -1127.104 where: short stacking energy: -464.822 Base-Backbone interact. energy: -3.229 local terms energy: -445.232218 where: bonds (distance) C4'-P energy: -76.862 bonds (distance) P-C4' energy: -80.278 flat angles C4'-P-C4' energy: -102.523 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -127.200 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1572.881227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.881227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.664806 (E_RNA) where: Base-Base interactions energy: -1129.233 where: short stacking energy: -479.836 Base-Backbone interact. energy: -1.300 local terms energy: -443.131748 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -75.261 flat angles C4'-P-C4' energy: -96.392 flat angles P-C4'-P energy: -55.612 tors. eta vs tors. theta energy: -138.977 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1527.892332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.892332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.607714 (E_RNA) where: Base-Base interactions energy: -1110.446 where: short stacking energy: -438.403 Base-Backbone interact. energy: 0.841 local terms energy: -419.002858 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -96.289 flat angles P-C4'-P energy: -54.836 tors. eta vs tors. theta energy: -126.610 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1460.383582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.383582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.648120 (E_RNA) where: Base-Base interactions energy: -1020.793 where: short stacking energy: -423.465 Base-Backbone interact. energy: -2.413 local terms energy: -440.442576 where: bonds (distance) C4'-P energy: -86.955 bonds (distance) P-C4' energy: -82.231 flat angles C4'-P-C4' energy: -96.009 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -120.525 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1446.414359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.414359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.329060 (E_RNA) where: Base-Base interactions energy: -1028.301 where: short stacking energy: -407.566 Base-Backbone interact. energy: -1.897 local terms energy: -417.130724 where: bonds (distance) C4'-P energy: -78.740 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -119.036 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1371.407352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.407352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.357161 (E_RNA) where: Base-Base interactions energy: -986.589 where: short stacking energy: -404.587 Base-Backbone interact. energy: -2.360 local terms energy: -383.408593 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -79.816 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -111.945 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1272.306091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.306091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.785062 (E_RNA) where: Base-Base interactions energy: -928.804 where: short stacking energy: -367.011 Base-Backbone interact. energy: 1.163 local terms energy: -349.143246 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -97.913 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1230.510166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.510166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.956145 (E_RNA) where: Base-Base interactions energy: -887.469 where: short stacking energy: -358.416 Base-Backbone interact. energy: -1.601 local terms energy: -356.886323 where: bonds (distance) C4'-P energy: -79.304 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 15.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1176.066186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.066186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.855256 (E_RNA) where: Base-Base interactions energy: -846.186 where: short stacking energy: -339.362 Base-Backbone interact. energy: 0.930 local terms energy: -336.600024 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -90.970 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1639.409002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.409002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.295606 (E_RNA) where: Base-Base interactions energy: -1176.618 where: short stacking energy: -486.018 Base-Backbone interact. energy: -1.812 local terms energy: -463.865368 where: bonds (distance) C4'-P energy: -84.614 bonds (distance) P-C4' energy: -87.277 flat angles C4'-P-C4' energy: -91.075 flat angles P-C4'-P energy: -59.743 tors. eta vs tors. theta energy: -141.157 Dist. restrs. and SS energy: 2.887 (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: 203 Temperature: 0.950000 Total energy: -1610.180843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.180843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.137512 (E_RNA) where: Base-Base interactions energy: -1146.170 where: short stacking energy: -462.251 Base-Backbone interact. energy: -2.206 local terms energy: -462.761961 where: bonds (distance) C4'-P energy: -83.267 bonds (distance) P-C4' energy: -88.307 flat angles C4'-P-C4' energy: -100.279 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -130.685 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1555.066881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.066881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.885771 (E_RNA) where: Base-Base interactions energy: -1113.315 where: short stacking energy: -448.930 Base-Backbone interact. energy: -1.493 local terms energy: -441.077853 where: bonds (distance) C4'-P energy: -79.835 bonds (distance) P-C4' energy: -79.003 flat angles C4'-P-C4' energy: -95.586 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -127.230 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1505.482321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.076121 (E_RNA) where: Base-Base interactions energy: -1084.130 where: short stacking energy: -433.254 Base-Backbone interact. energy: 2.080 local terms energy: -425.025532 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -100.862 flat angles P-C4'-P energy: -68.332 tors. eta vs tors. theta energy: -123.075 Dist. restrs. and SS energy: 1.594 (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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1466.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.593919 (E_RNA) where: Base-Base interactions energy: -1052.804 where: short stacking energy: -431.891 Base-Backbone interact. energy: -0.874 local terms energy: -414.915732 where: bonds (distance) C4'-P energy: -77.784 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -92.118 flat angles P-C4'-P energy: -66.614 tors. eta vs tors. theta energy: -113.593 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1408.129805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.129805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.163459 (E_RNA) where: Base-Base interactions energy: -1004.751 where: short stacking energy: -416.703 Base-Backbone interact. energy: -3.735 local terms energy: -404.677999 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -103.348 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1341.615076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.615076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.164596 (E_RNA) where: Base-Base interactions energy: -956.298 where: short stacking energy: -363.826 Base-Backbone interact. energy: -0.804 local terms energy: -385.062833 where: bonds (distance) C4'-P energy: -76.460 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -101.367 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1302.203850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.203850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.776884 (E_RNA) where: Base-Base interactions energy: -928.222 where: short stacking energy: -360.430 Base-Backbone interact. energy: -1.813 local terms energy: -380.741802 where: bonds (distance) C4'-P energy: -76.287 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -83.065 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -92.441 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1240.599165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.599165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.825556 (E_RNA) where: Base-Base interactions energy: -882.485 where: short stacking energy: -342.010 Base-Backbone interact. energy: -1.767 local terms energy: -371.573414 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -75.505 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -54.268 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 15.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1228.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.285079 (E_RNA) where: Base-Base interactions energy: -887.566 where: short stacking energy: -363.635 Base-Backbone interact. energy: -0.392 local terms energy: -348.326473 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -77.200 flat angles C4'-P-C4' energy: -87.815 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7.615 (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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1626.635138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.635138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.076395 (E_RNA) where: Base-Base interactions energy: -1151.920 where: short stacking energy: -472.078 Base-Backbone interact. energy: -1.366 local terms energy: -475.790831 where: bonds (distance) C4'-P energy: -86.448 bonds (distance) P-C4' energy: -93.252 flat angles C4'-P-C4' energy: -90.112 flat angles P-C4'-P energy: -73.623 tors. eta vs tors. theta energy: -132.356 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1593.130233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.130233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.811192 (E_RNA) where: Base-Base interactions energy: -1130.947 where: short stacking energy: -455.749 Base-Backbone interact. energy: -1.536 local terms energy: -461.327281 where: bonds (distance) C4'-P energy: -89.286 bonds (distance) P-C4' energy: -84.062 flat angles C4'-P-C4' energy: -93.679 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -124.289 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1550.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.651963 (E_RNA) where: Base-Base interactions energy: -1098.317 where: short stacking energy: -460.578 Base-Backbone interact. energy: -1.684 local terms energy: -454.651237 where: bonds (distance) C4'-P energy: -81.497 bonds (distance) P-C4' energy: -76.592 flat angles C4'-P-C4' energy: -90.661 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -136.135 Dist. restrs. and SS energy: 4.291 (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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1516.000316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.000316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.022174 (E_RNA) where: Base-Base interactions energy: -1091.591 where: short stacking energy: -444.943 Base-Backbone interact. energy: -0.134 local terms energy: -426.297025 where: bonds (distance) C4'-P energy: -82.872 bonds (distance) P-C4' energy: -77.460 flat angles C4'-P-C4' energy: -90.870 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -120.894 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1457.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.734491 (E_RNA) where: Base-Base interactions energy: -1046.499 where: short stacking energy: -418.835 Base-Backbone interact. energy: -1.911 local terms energy: -410.324456 where: bonds (distance) C4'-P energy: -77.933 bonds (distance) P-C4' energy: -74.564 flat angles C4'-P-C4' energy: -84.853 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -119.292 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1397.552831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.552831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.667762 (E_RNA) where: Base-Base interactions energy: -1001.453 where: short stacking energy: -417.713 Base-Backbone interact. energy: -1.406 local terms energy: -395.809490 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -110.581 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1340.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.660583 (E_RNA) where: Base-Base interactions energy: -956.517 where: short stacking energy: -391.080 Base-Backbone interact. energy: -1.452 local terms energy: -387.692126 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -79.238 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -109.419 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1324.827315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.822881 (E_RNA) where: Base-Base interactions energy: -961.395 where: short stacking energy: -382.877 Base-Backbone interact. energy: 0.610 local terms energy: -373.038167 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -111.277 Dist. restrs. and SS energy: 8.996 (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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1218.900937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.900937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.622078 (E_RNA) where: Base-Base interactions energy: -876.696 where: short stacking energy: -342.516 Base-Backbone interact. energy: 1.972 local terms energy: -346.898092 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -89.564 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1189.885315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.885315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.991362 (E_RNA) where: Base-Base interactions energy: -850.539 where: short stacking energy: -333.064 Base-Backbone interact. energy: 2.818 local terms energy: -345.270016 where: bonds (distance) C4'-P energy: -76.372 bonds (distance) P-C4' energy: -64.549 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1620.519158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.519158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.750750 (E_RNA) where: Base-Base interactions energy: -1162.827 where: short stacking energy: -476.210 Base-Backbone interact. energy: -0.437 local terms energy: -459.486285 where: bonds (distance) C4'-P energy: -88.970 bonds (distance) P-C4' energy: -85.795 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -67.131 tors. eta vs tors. theta energy: -129.327 Dist. restrs. and SS energy: 2.232 (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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1579.320759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.320759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.394223 (E_RNA) where: Base-Base interactions energy: -1132.407 where: short stacking energy: -468.823 Base-Backbone interact. energy: -1.750 local terms energy: -447.236800 where: bonds (distance) C4'-P energy: -85.668 bonds (distance) P-C4' energy: -81.830 flat angles C4'-P-C4' energy: -95.191 flat angles P-C4'-P energy: -61.997 tors. eta vs tors. theta energy: -122.551 Dist. restrs. and SS energy: 2.073 (S_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: 205 Temperature: 1.000000 Total energy: -1543.162976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.162976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.111095 (E_RNA) where: Base-Base interactions energy: -1097.942 where: short stacking energy: -465.007 Base-Backbone interact. energy: -1.132 local terms energy: -449.037527 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -78.113 flat angles C4'-P-C4' energy: -89.882 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -136.298 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1489.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.978974 (E_RNA) where: Base-Base interactions energy: -1051.689 where: short stacking energy: -437.867 Base-Backbone interact. energy: -1.527 local terms energy: -439.762840 where: bonds (distance) C4'-P energy: -87.197 bonds (distance) P-C4' energy: -85.030 flat angles C4'-P-C4' energy: -88.764 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -125.019 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1465.400387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.400387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.069444 (E_RNA) where: Base-Base interactions energy: -1058.713 where: short stacking energy: -431.885 Base-Backbone interact. energy: 2.634 local terms energy: -411.990415 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -88.941 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -121.142 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1403.802123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.054293 (E_RNA) where: Base-Base interactions energy: -1004.078 where: short stacking energy: -404.622 Base-Backbone interact. energy: 1.675 local terms energy: -403.651549 where: bonds (distance) C4'-P energy: -76.565 bonds (distance) P-C4' energy: -74.692 flat angles C4'-P-C4' energy: -83.894 flat angles P-C4'-P energy: -56.428 tors. eta vs tors. theta energy: -112.072 Dist. restrs. and SS energy: 2.252 (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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1340.374799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.374799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.688471 (E_RNA) where: Base-Base interactions energy: -964.090 where: short stacking energy: -371.169 Base-Backbone interact. energy: -1.385 local terms energy: -380.213317 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -85.397 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -106.417 Dist. restrs. and SS energy: 5.314 (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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1242.595757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.595757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.628302 (E_RNA) where: Base-Base interactions energy: -886.522 where: short stacking energy: -347.671 Base-Backbone interact. energy: 2.302 local terms energy: -363.408447 where: bonds (distance) C4'-P energy: -83.484 bonds (distance) P-C4' energy: -73.668 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -87.886 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1289.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.458674 (E_RNA) where: Base-Base interactions energy: -935.963 where: short stacking energy: -382.889 Base-Backbone interact. energy: -0.073 local terms energy: -361.422649 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -78.124 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -100.413 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1177.264594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.264594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.624503 (E_RNA) where: Base-Base interactions energy: -842.745 where: short stacking energy: -333.244 Base-Backbone interact. energy: 4.732 local terms energy: -343.610580 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: 4.360 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1588.524860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.524860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.020841 (E_RNA) where: Base-Base interactions energy: -1133.116 where: short stacking energy: -463.957 Base-Backbone interact. energy: -0.636 local terms energy: -458.268583 where: bonds (distance) C4'-P energy: -89.137 bonds (distance) P-C4' energy: -79.889 flat angles C4'-P-C4' energy: -100.094 flat angles P-C4'-P energy: -63.917 tors. eta vs tors. theta energy: -125.231 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1579.352828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.352828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.495927 (E_RNA) where: Base-Base interactions energy: -1136.174 where: short stacking energy: -465.507 Base-Backbone interact. energy: -1.150 local terms energy: -443.172779 where: bonds (distance) C4'-P energy: -84.973 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -94.671 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -125.513 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1543.209423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.209423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.235101 (E_RNA) where: Base-Base interactions energy: -1087.921 where: short stacking energy: -447.810 Base-Backbone interact. energy: -0.934 local terms energy: -455.380706 where: bonds (distance) C4'-P energy: -87.169 bonds (distance) P-C4' energy: -84.052 flat angles C4'-P-C4' energy: -93.577 flat angles P-C4'-P energy: -71.670 tors. eta vs tors. theta energy: -118.912 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1507.606296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.606296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.824702 (E_RNA) where: Base-Base interactions energy: -1075.558 where: short stacking energy: -443.149 Base-Backbone interact. energy: -0.479 local terms energy: -432.788344 where: bonds (distance) C4'-P energy: -73.891 bonds (distance) P-C4' energy: -71.021 flat angles C4'-P-C4' energy: -87.022 flat angles P-C4'-P energy: -69.045 tors. eta vs tors. theta energy: -131.810 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1448.499287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.499287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.403018 (E_RNA) where: Base-Base interactions energy: -1038.100 where: short stacking energy: -414.843 Base-Backbone interact. energy: -2.176 local terms energy: -410.126952 where: bonds (distance) C4'-P energy: -68.836 bonds (distance) P-C4' energy: -74.712 flat angles C4'-P-C4' energy: -98.065 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -114.563 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1409.174288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.174288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.151114 (E_RNA) where: Base-Base interactions energy: -1018.896 where: short stacking energy: -408.547 Base-Backbone interact. energy: 0.997 local terms energy: -392.251496 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -90.004 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -113.391 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1373.185448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.185448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.304549 (E_RNA) where: Base-Base interactions energy: -993.584 where: short stacking energy: -408.959 Base-Backbone interact. energy: -0.737 local terms energy: -379.983947 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -64.666 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -62.302 tors. eta vs tors. theta energy: -113.888 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1242.853622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.853622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.500954 (E_RNA) where: Base-Base interactions energy: -883.279 where: short stacking energy: -339.380 Base-Backbone interact. energy: 1.059 local terms energy: -363.281176 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1208.427832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.427832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.691659 (E_RNA) where: Base-Base interactions energy: -882.881 where: short stacking energy: -353.470 Base-Backbone interact. energy: 1.247 local terms energy: -337.057530 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -84.353 Dist. restrs. and SS energy: 10.264 (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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1271.918467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.918467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.094108 (E_RNA) where: Base-Base interactions energy: -925.625 where: short stacking energy: -377.264 Base-Backbone interact. energy: -0.974 local terms energy: -346.495683 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -101.622 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1609.993658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.993658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.122819 (E_RNA) where: Base-Base interactions energy: -1148.908 where: short stacking energy: -460.239 Base-Backbone interact. energy: -2.195 local terms energy: -462.020414 where: bonds (distance) C4'-P energy: -88.320 bonds (distance) P-C4' energy: -80.697 flat angles C4'-P-C4' energy: -94.828 flat angles P-C4'-P energy: -68.563 tors. eta vs tors. theta energy: -129.612 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1584.775369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.775369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.116342 (E_RNA) where: Base-Base interactions energy: -1134.625 where: short stacking energy: -457.823 Base-Backbone interact. energy: -0.144 local terms energy: -451.347625 where: bonds (distance) C4'-P energy: -85.951 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -97.850 flat angles P-C4'-P energy: -62.799 tors. eta vs tors. theta energy: -132.547 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1569.469047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.469047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.348763 (E_RNA) where: Base-Base interactions energy: -1136.059 where: short stacking energy: -463.633 Base-Backbone interact. energy: -0.309 local terms energy: -433.981259 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -81.095 flat angles C4'-P-C4' energy: -91.045 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -129.262 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1497.156498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.156498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.023114 (E_RNA) where: Base-Base interactions energy: -1066.917 where: short stacking energy: -436.789 Base-Backbone interact. energy: 0.764 local terms energy: -431.869921 where: bonds (distance) C4'-P energy: -79.574 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -91.553 flat angles P-C4'-P energy: -63.900 tors. eta vs tors. theta energy: -125.150 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1502.772618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.772618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.345029 (E_RNA) where: Base-Base interactions energy: -1088.086 where: short stacking energy: -442.517 Base-Backbone interact. energy: -1.281 local terms energy: -414.977867 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -71.674 flat angles C4'-P-C4' energy: -95.134 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -127.535 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1395.111768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.111768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.203600 (E_RNA) where: Base-Base interactions energy: -1008.250 where: short stacking energy: -402.466 Base-Backbone interact. energy: -2.687 local terms energy: -390.266025 where: bonds (distance) C4'-P energy: -72.861 bonds (distance) P-C4' energy: -67.351 flat angles C4'-P-C4' energy: -93.974 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -107.204 Dist. restrs. and SS energy: 6.092 (S_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: 207 Temperature: 1.200000 Total energy: -1361.240403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.240403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.415930 (E_RNA) where: Base-Base interactions energy: -967.962 where: short stacking energy: -383.362 Base-Backbone interact. energy: 1.721 local terms energy: -397.175730 where: bonds (distance) C4'-P energy: -76.058 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -84.483 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -111.078 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1246.302323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.302323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.709255 (E_RNA) where: Base-Base interactions energy: -875.581 where: short stacking energy: -334.553 Base-Backbone interact. energy: 0.732 local terms energy: -374.860231 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -80.784 flat angles C4'-P-C4' energy: -91.875 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1227.301350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.301350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.811655 (E_RNA) where: Base-Base interactions energy: -892.477 where: short stacking energy: -343.932 Base-Backbone interact. energy: 2.334 local terms energy: -339.668946 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -80.356 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1226.387006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.387006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.325311 (E_RNA) where: Base-Base interactions energy: -896.833 where: short stacking energy: -345.286 Base-Backbone interact. energy: 0.539 local terms energy: -332.030686 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1590.868499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.868499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.773325 (E_RNA) where: Base-Base interactions energy: -1135.045 where: short stacking energy: -455.766 Base-Backbone interact. energy: -0.081 local terms energy: -457.647345 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -79.511 flat angles C4'-P-C4' energy: -100.877 flat angles P-C4'-P energy: -74.633 tors. eta vs tors. theta energy: -125.410 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1580.549459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.549459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.086363 (E_RNA) where: Base-Base interactions energy: -1122.541 where: short stacking energy: -463.452 Base-Backbone interact. energy: -1.033 local terms energy: -462.512847 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -82.778 flat angles C4'-P-C4' energy: -96.850 flat angles P-C4'-P energy: -68.549 tors. eta vs tors. theta energy: -132.217 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1532.754687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.754687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.843456 (E_RNA) where: Base-Base interactions energy: -1084.464 where: short stacking energy: -426.659 Base-Backbone interact. energy: -0.613 local terms energy: -449.765614 where: bonds (distance) C4'-P energy: -74.779 bonds (distance) P-C4' energy: -81.383 flat angles C4'-P-C4' energy: -97.818 flat angles P-C4'-P energy: -74.459 tors. eta vs tors. theta energy: -121.327 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1527.842449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.842449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.349203 (E_RNA) where: Base-Base interactions energy: -1107.083 where: short stacking energy: -430.944 Base-Backbone interact. energy: -0.318 local terms energy: -421.948681 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -80.459 flat angles C4'-P-C4' energy: -88.756 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -125.584 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1478.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.663063 (E_RNA) where: Base-Base interactions energy: -1064.805 where: short stacking energy: -427.317 Base-Backbone interact. energy: -1.475 local terms energy: -413.383019 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -91.183 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -121.516 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1399.028570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.028570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.241823 (E_RNA) where: Base-Base interactions energy: -982.769 where: short stacking energy: -390.165 Base-Backbone interact. energy: -1.570 local terms energy: -415.902896 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -84.238 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -63.498 tors. eta vs tors. theta energy: -100.899 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1370.390530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.390530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.279357 (E_RNA) where: Base-Base interactions energy: -983.613 where: short stacking energy: -418.119 Base-Backbone interact. energy: 2.090 local terms energy: -397.756942 where: bonds (distance) C4'-P energy: -66.261 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -59.869 tors. eta vs tors. theta energy: -118.259 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1296.542125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.542125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.853640 (E_RNA) where: Base-Base interactions energy: -954.641 where: short stacking energy: -372.889 Base-Backbone interact. energy: -0.143 local terms energy: -355.069331 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -77.336 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -86.444 Dist. restrs. and SS energy: 13.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1241.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.271980 (E_RNA) where: Base-Base interactions energy: -911.771 where: short stacking energy: -353.426 Base-Backbone interact. energy: -0.969 local terms energy: -331.532201 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -86.640 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1185.747354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.747354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.547518 (E_RNA) where: Base-Base interactions energy: -871.212 where: short stacking energy: -356.639 Base-Backbone interact. energy: 0.329 local terms energy: -321.664541 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -80.090 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -91.551 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1600.916402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.916402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.346087 (E_RNA) where: Base-Base interactions energy: -1153.031 where: short stacking energy: -460.196 Base-Backbone interact. energy: -0.946 local terms energy: -447.369118 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -100.314 flat angles P-C4'-P energy: -65.234 tors. eta vs tors. theta energy: -125.158 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1566.105193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.105193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.606562 (E_RNA) where: Base-Base interactions energy: -1110.982 where: short stacking energy: -455.005 Base-Backbone interact. energy: -2.990 local terms energy: -453.634859 where: bonds (distance) C4'-P energy: -78.870 bonds (distance) P-C4' energy: -85.557 flat angles C4'-P-C4' energy: -99.260 flat angles P-C4'-P energy: -63.902 tors. eta vs tors. theta energy: -126.045 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1541.867688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.867688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.632699 (E_RNA) where: Base-Base interactions energy: -1087.014 where: short stacking energy: -432.663 Base-Backbone interact. energy: -0.231 local terms energy: -456.387704 where: bonds (distance) C4'-P energy: -87.018 bonds (distance) P-C4' energy: -83.825 flat angles C4'-P-C4' energy: -96.925 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -123.173 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1508.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.279817 (E_RNA) where: Base-Base interactions energy: -1064.979 where: short stacking energy: -444.678 Base-Backbone interact. energy: -2.107 local terms energy: -442.193591 where: bonds (distance) C4'-P energy: -86.418 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -86.695 flat angles P-C4'-P energy: -62.852 tors. eta vs tors. theta energy: -126.431 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1444.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.088517 (E_RNA) where: Base-Base interactions energy: -1021.878 where: short stacking energy: -420.446 Base-Backbone interact. energy: -0.329 local terms energy: -423.881501 where: bonds (distance) C4'-P energy: -80.674 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -89.791 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -123.464 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1396.696842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.696842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.429814 (E_RNA) where: Base-Base interactions energy: -989.281 where: short stacking energy: -385.212 Base-Backbone interact. energy: -2.106 local terms energy: -406.042459 where: bonds (distance) C4'-P energy: -77.805 bonds (distance) P-C4' energy: -82.895 flat angles C4'-P-C4' energy: -86.267 flat angles P-C4'-P energy: -62.200 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1373.822620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.822620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.787584 (E_RNA) where: Base-Base interactions energy: -996.444 where: short stacking energy: -412.701 Base-Backbone interact. energy: -3.291 local terms energy: -379.052808 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -77.060 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -109.460 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1278.719957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.719957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.402254 (E_RNA) where: Base-Base interactions energy: -923.702 where: short stacking energy: -376.252 Base-Backbone interact. energy: 0.448 local terms energy: -371.148774 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -84.594 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -106.479 Dist. restrs. and SS energy: 15.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1207.565407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.565407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.909432 (E_RNA) where: Base-Base interactions energy: -856.671 where: short stacking energy: -337.221 Base-Backbone interact. energy: 3.020 local terms energy: -364.258191 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -85.158 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -88.683 Dist. restrs. and SS energy: 10.344 (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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1229.139719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.139719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.394514 (E_RNA) where: Base-Base interactions energy: -890.551 where: short stacking energy: -338.899 Base-Backbone interact. energy: -0.571 local terms energy: -342.273215 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1590.582695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.582695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.771696 (E_RNA) where: Base-Base interactions energy: -1147.220 where: short stacking energy: -461.775 Base-Backbone interact. energy: -0.188 local terms energy: -444.363906 where: bonds (distance) C4'-P energy: -86.480 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -124.118 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: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1557.382811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.897696 (E_RNA) where: Base-Base interactions energy: -1110.655 where: short stacking energy: -445.825 Base-Backbone interact. energy: -0.542 local terms energy: -448.700405 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -90.881 flat angles C4'-P-C4' energy: -89.971 flat angles P-C4'-P energy: -71.072 tors. eta vs tors. theta energy: -120.314 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1508.473096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.407061 (E_RNA) where: Base-Base interactions energy: -1081.365 where: short stacking energy: -437.272 Base-Backbone interact. energy: -2.026 local terms energy: -426.016078 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -86.018 flat angles C4'-P-C4' energy: -91.940 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -119.484 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1505.934271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.934271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.718005 (E_RNA) where: Base-Base interactions energy: -1083.941 where: short stacking energy: -439.105 Base-Backbone interact. energy: -2.520 local terms energy: -422.257321 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -129.012 Dist. restrs. and SS energy: 2.784 (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: 210 Temperature: 1.100000 Total energy: -1393.514175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.514175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.936916 (E_RNA) where: Base-Base interactions energy: -992.095 where: short stacking energy: -398.513 Base-Backbone interact. energy: -2.336 local terms energy: -400.505917 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -91.048 flat angles P-C4'-P energy: -57.967 tors. eta vs tors. theta energy: -100.291 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1439.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.697434 (E_RNA) where: Base-Base interactions energy: -1024.201 where: short stacking energy: -419.615 Base-Backbone interact. energy: -1.111 local terms energy: -426.385860 where: bonds (distance) C4'-P energy: -77.309 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -93.391 flat angles P-C4'-P energy: -66.671 tors. eta vs tors. theta energy: -115.287 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1374.519898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.519898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.690825 (E_RNA) where: Base-Base interactions energy: -953.094 where: short stacking energy: -388.984 Base-Backbone interact. energy: -0.872 local terms energy: -423.724051 where: bonds (distance) C4'-P energy: -88.343 bonds (distance) P-C4' energy: -77.898 flat angles C4'-P-C4' energy: -88.681 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -116.631 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1279.428411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.428411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.377829 (E_RNA) where: Base-Base interactions energy: -918.232 where: short stacking energy: -372.907 Base-Backbone interact. energy: 0.295 local terms energy: -367.440581 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -88.654 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1278.577677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.577677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.989964 (E_RNA) where: Base-Base interactions energy: -953.008 where: short stacking energy: -369.893 Base-Backbone interact. energy: 0.710 local terms energy: -327.692517 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -92.567 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1194.804298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.804298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.055913 (E_RNA) where: Base-Base interactions energy: -873.055 where: short stacking energy: -333.229 Base-Backbone interact. energy: 0.235 local terms energy: -329.236628 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1597.708125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.708125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.858193 (E_RNA) where: Base-Base interactions energy: -1157.804 where: short stacking energy: -462.312 Base-Backbone interact. energy: -2.452 local terms energy: -438.601721 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -98.991 flat angles P-C4'-P energy: -70.030 tors. eta vs tors. theta energy: -128.401 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1572.918911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.918911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.221034 (E_RNA) where: Base-Base interactions energy: -1122.538 where: short stacking energy: -464.242 Base-Backbone interact. energy: -2.204 local terms energy: -449.478775 where: bonds (distance) C4'-P energy: -77.264 bonds (distance) P-C4' energy: -91.873 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -132.195 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1541.281370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.281370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.943736 (E_RNA) where: Base-Base interactions energy: -1089.387 where: short stacking energy: -446.137 Base-Backbone interact. energy: -1.809 local terms energy: -450.747481 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -84.176 flat angles C4'-P-C4' energy: -103.720 flat angles P-C4'-P energy: -61.720 tors. eta vs tors. theta energy: -127.929 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1464.064591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.064591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.047276 (E_RNA) where: Base-Base interactions energy: -1067.573 where: short stacking energy: -420.703 Base-Backbone interact. energy: 1.942 local terms energy: -400.416282 where: bonds (distance) C4'-P energy: -80.660 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -87.391 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -110.298 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1400.878109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.878109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.779219 (E_RNA) where: Base-Base interactions energy: -1013.984 where: short stacking energy: -413.070 Base-Backbone interact. energy: -0.253 local terms energy: -395.541725 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -78.720 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -58.331 tors. eta vs tors. theta energy: -122.380 Dist. restrs. and SS energy: 8.901 (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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1449.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.298803 (E_RNA) where: Base-Base interactions energy: -1038.514 where: short stacking energy: -420.674 Base-Backbone interact. energy: -0.593 local terms energy: -417.192419 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -87.040 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -123.809 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1395.847123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.847123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.357423 (E_RNA) where: Base-Base interactions energy: -998.674 where: short stacking energy: -413.129 Base-Backbone interact. energy: -2.514 local terms energy: -399.168771 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -52.275 tors. eta vs tors. theta energy: -119.062 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1306.946831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.946831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.311189 (E_RNA) where: Base-Base interactions energy: -956.112 where: short stacking energy: -374.625 Base-Backbone interact. energy: -2.437 local terms energy: -351.762282 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -84.175 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -93.237 Dist. restrs. and SS energy: 3.364 (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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1217.564226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.564226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.530123 (E_RNA) where: Base-Base interactions energy: -884.681 where: short stacking energy: -360.960 Base-Backbone interact. energy: -1.173 local terms energy: -337.676012 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -93.568 Dist. restrs. and SS energy: 5.966 (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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1207.885014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.885014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.866628 (E_RNA) where: Base-Base interactions energy: -883.231 where: short stacking energy: -325.989 Base-Backbone interact. energy: -1.652 local terms energy: -323.983803 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -84.513 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1603.287191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.287191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.400641 (E_RNA) where: Base-Base interactions energy: -1139.269 where: short stacking energy: -467.428 Base-Backbone interact. energy: -1.270 local terms energy: -463.861759 where: bonds (distance) C4'-P energy: -85.945 bonds (distance) P-C4' energy: -88.854 flat angles C4'-P-C4' energy: -95.862 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -131.534 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1607.676723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.676723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.035739 (E_RNA) where: Base-Base interactions energy: -1136.949 where: short stacking energy: -464.071 Base-Backbone interact. energy: -1.970 local terms energy: -470.117060 where: bonds (distance) C4'-P energy: -83.293 bonds (distance) P-C4' energy: -87.767 flat angles C4'-P-C4' energy: -100.666 flat angles P-C4'-P energy: -70.013 tors. eta vs tors. theta energy: -128.378 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1541.434154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.434154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.283997 (E_RNA) where: Base-Base interactions energy: -1092.494 where: short stacking energy: -446.275 Base-Backbone interact. energy: -2.756 local terms energy: -447.034664 where: bonds (distance) C4'-P energy: -87.482 bonds (distance) P-C4' energy: -77.927 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -68.725 tors. eta vs tors. theta energy: -121.373 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1502.519628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.519628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.920030 (E_RNA) where: Base-Base interactions energy: -1067.503 where: short stacking energy: -431.479 Base-Backbone interact. energy: -3.115 local terms energy: -433.301867 where: bonds (distance) C4'-P energy: -81.147 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -91.629 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -121.455 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1492.643621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.997089 (E_RNA) where: Base-Base interactions energy: -1056.590 where: short stacking energy: -428.641 Base-Backbone interact. energy: -1.977 local terms energy: -435.430447 where: bonds (distance) C4'-P energy: -76.753 bonds (distance) P-C4' energy: -83.208 flat angles C4'-P-C4' energy: -93.508 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -127.385 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1362.451028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.451028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.874235 (E_RNA) where: Base-Base interactions energy: -979.232 where: short stacking energy: -386.032 Base-Backbone interact. energy: -1.900 local terms energy: -384.742415 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -55.584 tors. eta vs tors. theta energy: -97.738 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1416.620182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.620182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.394685 (E_RNA) where: Base-Base interactions energy: -1029.439 where: short stacking energy: -416.629 Base-Backbone interact. energy: 1.997 local terms energy: -389.952552 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -85.713 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -115.744 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1314.487725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.487725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.826947 (E_RNA) where: Base-Base interactions energy: -949.512 where: short stacking energy: -386.645 Base-Backbone interact. energy: -3.878 local terms energy: -362.437067 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -83.284 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -101.798 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1277.548858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.548858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.755139 (E_RNA) where: Base-Base interactions energy: -925.889 where: short stacking energy: -356.392 Base-Backbone interact. energy: -0.861 local terms energy: -355.005492 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -63.261 tors. eta vs tors. theta energy: -95.188 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1221.313176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.313176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.506523 (E_RNA) where: Base-Base interactions energy: -883.219 where: short stacking energy: -343.437 Base-Backbone interact. energy: 2.266 local terms energy: -350.552872 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -93.914 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1604.435100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.435100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.735369 (E_RNA) where: Base-Base interactions energy: -1133.950 where: short stacking energy: -460.690 Base-Backbone interact. energy: -2.431 local terms energy: -469.354325 where: bonds (distance) C4'-P energy: -79.760 bonds (distance) P-C4' energy: -84.114 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -69.891 tors. eta vs tors. theta energy: -135.997 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1576.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.187263 (E_RNA) where: Base-Base interactions energy: -1114.111 where: short stacking energy: -451.333 Base-Backbone interact. energy: -4.207 local terms energy: -458.869099 where: bonds (distance) C4'-P energy: -92.645 bonds (distance) P-C4' energy: -75.591 flat angles C4'-P-C4' energy: -94.478 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -127.983 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: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1552.273903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.273903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.369170 (E_RNA) where: Base-Base interactions energy: -1096.152 where: short stacking energy: -447.480 Base-Backbone interact. energy: -1.388 local terms energy: -455.829126 where: bonds (distance) C4'-P energy: -73.025 bonds (distance) P-C4' energy: -89.151 flat angles C4'-P-C4' energy: -102.812 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -129.842 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1523.971226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.971226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.784514 (E_RNA) where: Base-Base interactions energy: -1111.978 where: short stacking energy: -439.297 Base-Backbone interact. energy: 0.929 local terms energy: -414.735135 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -90.204 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -130.876 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1459.393921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.393921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.118108 (E_RNA) where: Base-Base interactions energy: -1037.753 where: short stacking energy: -437.279 Base-Backbone interact. energy: 0.114 local terms energy: -422.479104 where: bonds (distance) C4'-P energy: -73.686 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -93.736 flat angles P-C4'-P energy: -61.640 tors. eta vs tors. theta energy: -127.029 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1445.837283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.837283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.099870 (E_RNA) where: Base-Base interactions energy: -1037.281 where: short stacking energy: -427.820 Base-Backbone interact. energy: 0.732 local terms energy: -413.550575 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -80.488 flat angles C4'-P-C4' energy: -92.300 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -121.597 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1328.845886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.845886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.202401 (E_RNA) where: Base-Base interactions energy: -963.787 where: short stacking energy: -392.200 Base-Backbone interact. energy: -3.302 local terms energy: -368.113372 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -98.372 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1362.629327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.834460 (E_RNA) where: Base-Base interactions energy: -969.954 where: short stacking energy: -398.091 Base-Backbone interact. energy: -1.331 local terms energy: -393.549806 where: bonds (distance) C4'-P energy: -78.075 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -86.351 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -100.648 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1240.213851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.213851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.613130 (E_RNA) where: Base-Base interactions energy: -892.957 where: short stacking energy: -360.094 Base-Backbone interact. energy: -0.853 local terms energy: -350.803304 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -76.903 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -91.266 Dist. restrs. and SS energy: 4.399 (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: 213 Temperature: 1.350000 Total energy: -1213.901757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.901757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.504732 (E_RNA) where: Base-Base interactions energy: -879.730 where: short stacking energy: -348.263 Base-Backbone interact. energy: 4.247 local terms energy: -351.022270 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -94.686 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1608.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.738566 (E_RNA) where: Base-Base interactions energy: -1140.128 where: short stacking energy: -462.187 Base-Backbone interact. energy: -1.429 local terms energy: -468.181645 where: bonds (distance) C4'-P energy: -95.131 bonds (distance) P-C4' energy: -85.682 flat angles C4'-P-C4' energy: -92.367 flat angles P-C4'-P energy: -65.103 tors. eta vs tors. theta energy: -129.899 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1592.319950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.319950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.306333 (E_RNA) where: Base-Base interactions energy: -1143.205 where: short stacking energy: -457.406 Base-Backbone interact. energy: -2.191 local terms energy: -447.910431 where: bonds (distance) C4'-P energy: -77.495 bonds (distance) P-C4' energy: -83.543 flat angles C4'-P-C4' energy: -90.881 flat angles P-C4'-P energy: -66.237 tors. eta vs tors. theta energy: -129.754 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1563.198106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.198106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.756110 (E_RNA) where: Base-Base interactions energy: -1120.887 where: short stacking energy: -446.582 Base-Backbone interact. energy: -1.856 local terms energy: -442.013029 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -87.635 flat angles C4'-P-C4' energy: -98.240 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -120.944 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1498.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.869158 (E_RNA) where: Base-Base interactions energy: -1083.203 where: short stacking energy: -456.114 Base-Backbone interact. energy: -0.079 local terms energy: -418.587182 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -83.739 flat angles C4'-P-C4' energy: -89.699 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -119.449 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1502.367657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.367657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.906032 (E_RNA) where: Base-Base interactions energy: -1071.074 where: short stacking energy: -419.647 Base-Backbone interact. energy: -0.696 local terms energy: -432.136104 where: bonds (distance) C4'-P energy: -77.145 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -90.321 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -127.349 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1398.576709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.576709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.291431 (E_RNA) where: Base-Base interactions energy: -1031.568 where: short stacking energy: -406.650 Base-Backbone interact. energy: 0.642 local terms energy: -368.365036 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -107.569 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: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1398.993174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.993174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.160652 (E_RNA) where: Base-Base interactions energy: -1016.747 where: short stacking energy: -409.370 Base-Backbone interact. energy: -1.190 local terms energy: -382.224024 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -79.351 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -117.553 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1298.141172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.141172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.434334 (E_RNA) where: Base-Base interactions energy: -948.263 where: short stacking energy: -381.026 Base-Backbone interact. energy: -0.412 local terms energy: -353.759888 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -64.027 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -103.876 Dist. restrs. and SS energy: 4.293 (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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1258.633058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.633058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.778177 (E_RNA) where: Base-Base interactions energy: -927.620 where: short stacking energy: -374.343 Base-Backbone interact. energy: -0.902 local terms energy: -334.255827 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1149.982779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.982779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.229023 (E_RNA) where: Base-Base interactions energy: -812.907 where: short stacking energy: -316.812 Base-Backbone interact. energy: -1.916 local terms energy: -338.405475 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -85.614 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1608.089032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.089032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.293126 (E_RNA) where: Base-Base interactions energy: -1152.038 where: short stacking energy: -473.131 Base-Backbone interact. energy: -2.432 local terms energy: -454.822936 where: bonds (distance) C4'-P energy: -82.280 bonds (distance) P-C4' energy: -82.533 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -71.563 tors. eta vs tors. theta energy: -134.115 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1600.115908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.115908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.222420 (E_RNA) where: Base-Base interactions energy: -1155.072 where: short stacking energy: -484.890 Base-Backbone interact. energy: -2.592 local terms energy: -443.558677 where: bonds (distance) C4'-P energy: -82.031 bonds (distance) P-C4' energy: -75.407 flat angles C4'-P-C4' energy: -87.919 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -133.404 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1549.981378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.981378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.785243 (E_RNA) where: Base-Base interactions energy: -1108.159 where: short stacking energy: -452.054 Base-Backbone interact. energy: -2.232 local terms energy: -440.394315 where: bonds (distance) C4'-P energy: -80.031 bonds (distance) P-C4' energy: -69.197 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -63.214 tors. eta vs tors. theta energy: -130.044 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1505.656559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.656559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.732812 (E_RNA) where: Base-Base interactions energy: -1071.131 where: short stacking energy: -454.181 Base-Backbone interact. energy: 0.284 local terms energy: -440.886017 where: bonds (distance) C4'-P energy: -83.733 bonds (distance) P-C4' energy: -88.744 flat angles C4'-P-C4' energy: -87.433 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -126.065 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1445.949477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.949477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.392719 (E_RNA) where: Base-Base interactions energy: -1052.172 where: short stacking energy: -411.252 Base-Backbone interact. energy: 0.969 local terms energy: -395.189610 where: bonds (distance) C4'-P energy: -78.513 bonds (distance) P-C4' energy: -69.968 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -110.406 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1388.907402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.907402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.731039 (E_RNA) where: Base-Base interactions energy: -982.600 where: short stacking energy: -388.936 Base-Backbone interact. energy: -2.324 local terms energy: -406.807002 where: bonds (distance) C4'-P energy: -79.476 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -87.228 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -113.451 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1419.461538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.461538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.169126 (E_RNA) where: Base-Base interactions energy: -1038.917 where: short stacking energy: -417.236 Base-Backbone interact. energy: -2.958 local terms energy: -382.293847 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -84.972 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -113.607 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1330.155537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.155537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.195529 (E_RNA) where: Base-Base interactions energy: -986.631 where: short stacking energy: -387.046 Base-Backbone interact. energy: 3.842 local terms energy: -351.406427 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -99.518 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1307.966817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.966817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.934335 (E_RNA) where: Base-Base interactions energy: -946.030 where: short stacking energy: -382.062 Base-Backbone interact. energy: 1.336 local terms energy: -366.240366 where: bonds (distance) C4'-P energy: -68.861 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -56.839 tors. eta vs tors. theta energy: -106.100 Dist. restrs. and SS energy: 2.968 (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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1223.354004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.354004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.510172 (E_RNA) where: Base-Base interactions energy: -880.237 where: short stacking energy: -348.330 Base-Backbone interact. energy: -2.027 local terms energy: -343.246741 where: bonds (distance) C4'-P energy: -72.998 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -78.528 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1611.310882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.310882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.473147 (E_RNA) where: Base-Base interactions energy: -1145.255 where: short stacking energy: -471.138 Base-Backbone interact. energy: -3.656 local terms energy: -463.561889 where: bonds (distance) C4'-P energy: -81.188 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -96.758 flat angles P-C4'-P energy: -69.277 tors. eta vs tors. theta energy: -132.725 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: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1605.561796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.561796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.610615 (E_RNA) where: Base-Base interactions energy: -1149.321 where: short stacking energy: -468.270 Base-Backbone interact. energy: -2.908 local terms energy: -454.381364 where: bonds (distance) C4'-P energy: -80.602 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -99.788 flat angles P-C4'-P energy: -68.602 tors. eta vs tors. theta energy: -127.132 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1534.418171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.418171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.213509 (E_RNA) where: Base-Base interactions energy: -1109.205 where: short stacking energy: -459.244 Base-Backbone interact. energy: 5.032 local terms energy: -433.040737 where: bonds (distance) C4'-P energy: -71.259 bonds (distance) P-C4' energy: -89.318 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -126.528 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1546.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.383577 (E_RNA) where: Base-Base interactions energy: -1102.312 where: short stacking energy: -423.018 Base-Backbone interact. energy: -4.707 local terms energy: -440.364588 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -85.560 flat angles C4'-P-C4' energy: -97.132 flat angles P-C4'-P energy: -56.021 tors. eta vs tors. theta energy: -125.153 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1445.398447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.398447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.927059 (E_RNA) where: Base-Base interactions energy: -1037.795 where: short stacking energy: -418.965 Base-Backbone interact. energy: -2.125 local terms energy: -407.007258 where: bonds (distance) C4'-P energy: -77.305 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -82.402 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -107.098 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1403.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.662518 (E_RNA) where: Base-Base interactions energy: -973.223 where: short stacking energy: -386.213 Base-Backbone interact. energy: -1.972 local terms energy: -433.467073 where: bonds (distance) C4'-P energy: -71.186 bonds (distance) P-C4' energy: -87.746 flat angles C4'-P-C4' energy: -101.400 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -103.821 Dist. restrs. and SS energy: 4.764 (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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1405.382263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.681432 (E_RNA) where: Base-Base interactions energy: -1020.125 where: short stacking energy: -420.275 Base-Backbone interact. energy: -3.053 local terms energy: -385.503548 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -87.315 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: -123.353 Dist. restrs. and SS energy: 3.299 (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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1316.608098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.608098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.208585 (E_RNA) where: Base-Base interactions energy: -964.916 where: short stacking energy: -367.082 Base-Backbone interact. energy: 1.801 local terms energy: -359.093304 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -78.728 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1260.838387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.838387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.397687 (E_RNA) where: Base-Base interactions energy: -930.106 where: short stacking energy: -368.288 Base-Backbone interact. energy: 0.943 local terms energy: -339.234336 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -92.371 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1238.774094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.774094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.371014 (E_RNA) where: Base-Base interactions energy: -909.119 where: short stacking energy: -355.533 Base-Backbone interact. energy: 2.721 local terms energy: -333.972947 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -73.543 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1615.071816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.071816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.153228 (E_RNA) where: Base-Base interactions energy: -1151.301 where: short stacking energy: -468.614 Base-Backbone interact. energy: -1.556 local terms energy: -464.295962 where: bonds (distance) C4'-P energy: -82.956 bonds (distance) P-C4' energy: -83.292 flat angles C4'-P-C4' energy: -90.371 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -137.041 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. 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: -1574.603234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.136394 (E_RNA) where: Base-Base interactions energy: -1113.858 where: short stacking energy: -471.162 Base-Backbone interact. energy: -2.736 local terms energy: -459.542639 where: bonds (distance) C4'-P energy: -76.659 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -100.841 flat angles P-C4'-P energy: -68.310 tors. eta vs tors. theta energy: -130.187 Dist. restrs. and SS energy: 1.533 (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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1514.237818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.237818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.833877 (E_RNA) where: Base-Base interactions energy: -1096.429 where: short stacking energy: -428.657 Base-Backbone interact. energy: -1.322 local terms energy: -418.082799 where: bonds (distance) C4'-P energy: -75.625 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -61.502 tors. eta vs tors. theta energy: -121.255 Dist. restrs. and SS energy: 1.596 (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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1514.962286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.962286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.608597 (E_RNA) where: Base-Base interactions energy: -1090.690 where: short stacking energy: -426.198 Base-Backbone interact. energy: 0.410 local terms energy: -426.328894 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -95.399 flat angles P-C4'-P energy: -64.011 tors. eta vs tors. theta energy: -115.350 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1461.613269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.613269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.239335 (E_RNA) where: Base-Base interactions energy: -1050.452 where: short stacking energy: -431.927 Base-Backbone interact. energy: -1.098 local terms energy: -411.688425 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -89.458 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -119.981 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1463.026385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.026385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.837698 (E_RNA) where: Base-Base interactions energy: -1034.905 where: short stacking energy: -415.864 Base-Backbone interact. energy: -2.215 local terms energy: -426.718489 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -80.120 flat angles C4'-P-C4' energy: -89.660 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -125.101 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1371.690543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.690543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.255674 (E_RNA) where: Base-Base interactions energy: -989.390 where: short stacking energy: -396.503 Base-Backbone interact. energy: -1.958 local terms energy: -381.907848 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -109.902 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1260.305574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.305574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.809737 (E_RNA) where: Base-Base interactions energy: -915.341 where: short stacking energy: -364.032 Base-Backbone interact. energy: 2.066 local terms energy: -348.535084 where: bonds (distance) C4'-P energy: -67.394 bonds (distance) P-C4' energy: -68.982 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -88.274 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1294.120331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.120331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.129526 (E_RNA) where: Base-Base interactions energy: -924.154 where: short stacking energy: -384.334 Base-Backbone interact. energy: 0.748 local terms energy: -379.722904 where: bonds (distance) C4'-P energy: -73.869 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -89.405 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -107.800 Dist. restrs. and SS energy: 9.009 (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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1254.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.388739 (E_RNA) where: Base-Base interactions energy: -907.558 where: short stacking energy: -362.571 Base-Backbone interact. energy: -0.421 local terms energy: -361.409939 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -74.947 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -107.855 Dist. restrs. and SS energy: 14.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1630.946104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.946104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.055848 (E_RNA) where: Base-Base interactions energy: -1154.829 where: short stacking energy: -469.397 Base-Backbone interact. energy: -1.534 local terms energy: -475.693146 where: bonds (distance) C4'-P energy: -76.778 bonds (distance) P-C4' energy: -97.417 flat angles C4'-P-C4' energy: -96.299 flat angles P-C4'-P energy: -69.226 tors. eta vs tors. theta energy: -135.973 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1588.375918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.375918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.277831 (E_RNA) where: Base-Base interactions energy: -1125.690 where: short stacking energy: -461.001 Base-Backbone interact. energy: 0.717 local terms energy: -464.305201 where: bonds (distance) C4'-P energy: -79.157 bonds (distance) P-C4' energy: -84.860 flat angles C4'-P-C4' energy: -99.027 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -134.930 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1525.250334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.250334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.288808 (E_RNA) where: Base-Base interactions energy: -1101.426 where: short stacking energy: -437.089 Base-Backbone interact. energy: 0.013 local terms energy: -424.875501 where: bonds (distance) C4'-P energy: -70.769 bonds (distance) P-C4' energy: -79.317 flat angles C4'-P-C4' energy: -92.032 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -128.186 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1504.069118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.069118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.342159 (E_RNA) where: Base-Base interactions energy: -1060.242 where: short stacking energy: -436.322 Base-Backbone interact. energy: -2.152 local terms energy: -442.948247 where: bonds (distance) C4'-P energy: -78.239 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -120.883 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1411.896473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.896473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.318538 (E_RNA) where: Base-Base interactions energy: -1034.338 where: short stacking energy: -407.811 Base-Backbone interact. energy: -0.912 local terms energy: -379.069272 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -81.938 flat angles P-C4'-P energy: -60.364 tors. eta vs tors. theta energy: -106.693 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1471.040816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.040816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.670203 (E_RNA) where: Base-Base interactions energy: -1070.658 where: short stacking energy: -436.074 Base-Backbone interact. energy: -1.210 local terms energy: -400.802106 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -73.637 flat angles C4'-P-C4' energy: -93.214 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -115.808 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1324.390692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.390692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.227841 (E_RNA) where: Base-Base interactions energy: -940.412 where: short stacking energy: -370.094 Base-Backbone interact. energy: -1.482 local terms energy: -392.334163 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -74.225 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -114.654 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1317.338692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.338692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.378199 (E_RNA) where: Base-Base interactions energy: -939.520 where: short stacking energy: -371.132 Base-Backbone interact. energy: 3.163 local terms energy: -384.021262 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -79.616 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -107.409 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1249.009306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.009306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.396856 (E_RNA) where: Base-Base interactions energy: -894.610 where: short stacking energy: -358.973 Base-Backbone interact. energy: -0.205 local terms energy: -357.582554 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -86.075 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -94.935 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1226.300956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.300956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.749468 (E_RNA) where: Base-Base interactions energy: -888.570 where: short stacking energy: -359.866 Base-Backbone interact. energy: -2.769 local terms energy: -340.409851 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -72.115 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -100.357 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1627.308103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.308103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.185023 (E_RNA) where: Base-Base interactions energy: -1149.135 where: short stacking energy: -471.998 Base-Backbone interact. energy: -2.290 local terms energy: -476.760038 where: bonds (distance) C4'-P energy: -79.692 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -105.710 flat angles P-C4'-P energy: -68.401 tors. eta vs tors. theta energy: -134.279 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: 219 Temperature: 0.950000 Total energy: -1585.120904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.120904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.628684 (E_RNA) where: Base-Base interactions energy: -1135.909 where: short stacking energy: -469.561 Base-Backbone interact. energy: 2.668 local terms energy: -452.388615 where: bonds (distance) C4'-P energy: -83.882 bonds (distance) P-C4' energy: -79.361 flat angles C4'-P-C4' energy: -96.933 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -132.323 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1537.620438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.620438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.904290 (E_RNA) where: Base-Base interactions energy: -1097.612 where: short stacking energy: -444.336 Base-Backbone interact. energy: -3.685 local terms energy: -438.607147 where: bonds (distance) C4'-P energy: -80.008 bonds (distance) P-C4' energy: -82.282 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -127.369 Dist. restrs. and SS energy: 2.284 (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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1488.276784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.276784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.445584 (E_RNA) where: Base-Base interactions energy: -1066.523 where: short stacking energy: -445.769 Base-Backbone interact. energy: 3.279 local terms energy: -426.201313 where: bonds (distance) C4'-P energy: -67.813 bonds (distance) P-C4' energy: -77.143 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -65.832 tors. eta vs tors. theta energy: -120.265 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1464.783675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.783675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.306950 (E_RNA) where: Base-Base interactions energy: -1054.894 where: short stacking energy: -417.851 Base-Backbone interact. energy: -1.512 local terms energy: -410.901692 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -63.156 tors. eta vs tors. theta energy: -122.744 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1407.747901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.747901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.980512 (E_RNA) where: Base-Base interactions energy: -1004.952 where: short stacking energy: -405.020 Base-Backbone interact. energy: -0.864 local terms energy: -403.164416 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -119.539 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1311.382283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.559386 (E_RNA) where: Base-Base interactions energy: -922.730 where: short stacking energy: -378.740 Base-Backbone interact. energy: 0.429 local terms energy: -393.257946 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -86.378 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1310.954869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.954869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.375482 (E_RNA) where: Base-Base interactions energy: -932.238 where: short stacking energy: -375.571 Base-Backbone interact. energy: -1.417 local terms energy: -379.720660 where: bonds (distance) C4'-P energy: -71.467 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -82.746 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -104.466 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1227.176132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.044419 (E_RNA) where: Base-Base interactions energy: -899.296 where: short stacking energy: -346.980 Base-Backbone interact. energy: -2.490 local terms energy: -336.258549 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -75.711 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1221.669447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.136915 (E_RNA) where: Base-Base interactions energy: -876.916 where: short stacking energy: -335.499 Base-Backbone interact. energy: 3.743 local terms energy: -354.964248 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -81.634 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -98.683 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1620.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.389001 (E_RNA) where: Base-Base interactions energy: -1162.310 where: short stacking energy: -486.560 Base-Backbone interact. energy: -0.844 local terms energy: -458.235311 where: bonds (distance) C4'-P energy: -80.099 bonds (distance) P-C4' energy: -87.375 flat angles C4'-P-C4' energy: -94.736 flat angles P-C4'-P energy: -67.531 tors. eta vs tors. theta energy: -128.496 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1581.791249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.791249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.880137 (E_RNA) where: Base-Base interactions energy: -1122.038 where: short stacking energy: -471.243 Base-Backbone interact. energy: -1.802 local terms energy: -459.040000 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -98.483 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -132.232 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1550.751418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.751418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.486983 (E_RNA) where: Base-Base interactions energy: -1096.222 where: short stacking energy: -420.224 Base-Backbone interact. energy: 1.251 local terms energy: -456.516287 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -86.589 flat angles C4'-P-C4' energy: -104.205 flat angles P-C4'-P energy: -67.236 tors. eta vs tors. theta energy: -123.751 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1531.702384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.702384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.695840 (E_RNA) where: Base-Base interactions energy: -1105.133 where: short stacking energy: -435.120 Base-Backbone interact. energy: -2.260 local terms energy: -425.302642 where: bonds (distance) C4'-P energy: -78.027 bonds (distance) P-C4' energy: -84.696 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -126.358 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1467.429686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.429686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.435414 (E_RNA) where: Base-Base interactions energy: -1041.446 where: short stacking energy: -429.072 Base-Backbone interact. energy: -0.885 local terms energy: -426.104226 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -82.723 flat angles C4'-P-C4' energy: -94.602 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -125.855 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1393.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.083461 (E_RNA) where: Base-Base interactions energy: -1009.779 where: short stacking energy: -386.659 Base-Backbone interact. energy: -1.253 local terms energy: -386.051427 where: bonds (distance) C4'-P energy: -82.947 bonds (distance) P-C4' energy: -76.476 flat angles C4'-P-C4' energy: -83.792 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -93.184 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1322.747121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.747121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.822433 (E_RNA) where: Base-Base interactions energy: -949.619 where: short stacking energy: -386.332 Base-Backbone interact. energy: 2.538 local terms energy: -381.741868 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -85.546 flat angles P-C4'-P energy: -66.335 tors. eta vs tors. theta energy: -99.688 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1285.762783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.762783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.208849 (E_RNA) where: Base-Base interactions energy: -920.788 where: short stacking energy: -369.553 Base-Backbone interact. energy: 6.197 local terms energy: -375.618175 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -85.083 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -100.896 Dist. restrs. and SS energy: 4.446 (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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1230.875414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.875414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.502700 (E_RNA) where: Base-Base interactions energy: -902.910 where: short stacking energy: -360.306 Base-Backbone interact. energy: 3.670 local terms energy: -337.262646 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -60.417 tors. eta vs tors. theta energy: -92.064 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1228.412238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.412238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.109102 (E_RNA) where: Base-Base interactions energy: -888.850 where: short stacking energy: -349.642 Base-Backbone interact. energy: 0.164 local terms energy: -347.423021 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -72.952 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -92.862 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1625.156547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.156547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.626084 (E_RNA) where: Base-Base interactions energy: -1159.281 where: short stacking energy: -483.540 Base-Backbone interact. energy: -0.493 local terms energy: -466.852610 where: bonds (distance) C4'-P energy: -84.410 bonds (distance) P-C4' energy: -92.832 flat angles C4'-P-C4' energy: -99.572 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -129.306 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1601.984890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.984890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.687662 (E_RNA) where: Base-Base interactions energy: -1133.278 where: short stacking energy: -460.401 Base-Backbone interact. energy: -1.312 local terms energy: -468.097640 where: bonds (distance) C4'-P energy: -83.043 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -102.937 flat angles P-C4'-P energy: -70.800 tors. eta vs tors. theta energy: -131.734 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1567.182121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.182121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.416530 (E_RNA) where: Base-Base interactions energy: -1120.231 where: short stacking energy: -453.532 Base-Backbone interact. energy: 2.106 local terms energy: -450.291640 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -105.487 flat angles P-C4'-P energy: -64.423 tors. eta vs tors. theta energy: -136.679 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1530.530885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.530885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.474703 (E_RNA) where: Base-Base interactions energy: -1096.566 where: short stacking energy: -443.266 Base-Backbone interact. energy: -1.993 local terms energy: -434.915772 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -91.498 flat angles P-C4'-P energy: -67.901 tors. eta vs tors. theta energy: -120.790 Dist. restrs. and SS energy: 2.944 (S_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: 221 Temperature: 1.100000 Total energy: -1468.530552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.530552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.152812 (E_RNA) where: Base-Base interactions energy: -1040.597 where: short stacking energy: -424.752 Base-Backbone interact. energy: 1.193 local terms energy: -430.748863 where: bonds (distance) C4'-P energy: -69.153 bonds (distance) P-C4' energy: -81.047 flat angles C4'-P-C4' energy: -99.302 flat angles P-C4'-P energy: -66.564 tors. eta vs tors. theta energy: -114.683 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1420.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.983298 (E_RNA) where: Base-Base interactions energy: -1024.382 where: short stacking energy: -425.299 Base-Backbone interact. energy: -2.067 local terms energy: -394.534413 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -82.195 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -120.523 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: 221 Temperature: 1.200000 Total energy: -1346.491535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.491535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.120069 (E_RNA) where: Base-Base interactions energy: -954.178 where: short stacking energy: -381.294 Base-Backbone interact. energy: -3.040 local terms energy: -397.901975 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -108.618 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1281.593176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.593176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.527697 (E_RNA) where: Base-Base interactions energy: -927.986 where: short stacking energy: -376.128 Base-Backbone interact. energy: -3.433 local terms energy: -362.108032 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -98.628 Dist. restrs. and SS energy: 11.935 (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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1261.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.256362 (E_RNA) where: Base-Base interactions energy: -887.006 where: short stacking energy: -354.294 Base-Backbone interact. energy: -1.181 local terms energy: -381.069353 where: bonds (distance) C4'-P energy: -79.219 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -96.298 Dist. restrs. and SS energy: 7.853 (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: 221 Temperature: 1.350000 Total energy: -1274.519754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.806823 (E_RNA) where: Base-Base interactions energy: -919.032 where: short stacking energy: -373.036 Base-Backbone interact. energy: 1.502 local terms energy: -368.277058 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -78.807 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -102.446 Dist. restrs. and SS energy: 11.287 (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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1616.744646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.744646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.182918 (E_RNA) where: Base-Base interactions energy: -1147.890 where: short stacking energy: -458.327 Base-Backbone interact. energy: -1.548 local terms energy: -467.744049 where: bonds (distance) C4'-P energy: -85.004 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -95.950 flat angles P-C4'-P energy: -65.911 tors. eta vs tors. theta energy: -136.211 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1582.269143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.269143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.233934 (E_RNA) where: Base-Base interactions energy: -1131.834 where: short stacking energy: -452.810 Base-Backbone interact. energy: -2.183 local terms energy: -449.216414 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -78.607 flat angles C4'-P-C4' energy: -96.812 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -134.701 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1561.225651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.225651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.317031 (E_RNA) where: Base-Base interactions energy: -1114.307 where: short stacking energy: -449.543 Base-Backbone interact. energy: -0.924 local terms energy: -447.086265 where: bonds (distance) C4'-P energy: -76.363 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -90.449 flat angles P-C4'-P energy: -60.984 tors. eta vs tors. theta energy: -136.420 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1536.177523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.177523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.967215 (E_RNA) where: Base-Base interactions energy: -1086.810 where: short stacking energy: -436.834 Base-Backbone interact. energy: 0.354 local terms energy: -453.511316 where: bonds (distance) C4'-P energy: -82.265 bonds (distance) P-C4' energy: -83.827 flat angles C4'-P-C4' energy: -91.597 flat angles P-C4'-P energy: -64.320 tors. eta vs tors. theta energy: -131.502 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1498.299743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.299743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.690245 (E_RNA) where: Base-Base interactions energy: -1066.065 where: short stacking energy: -437.700 Base-Backbone interact. energy: -0.368 local terms energy: -432.256873 where: bonds (distance) C4'-P energy: -79.640 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -87.049 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -124.636 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1424.516525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.516525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.326600 (E_RNA) where: Base-Base interactions energy: -1029.775 where: short stacking energy: -405.863 Base-Backbone interact. energy: -0.363 local terms energy: -396.189252 where: bonds (distance) C4'-P energy: -72.936 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -118.326 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1319.122731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.122731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.521635 (E_RNA) where: Base-Base interactions energy: -938.766 where: short stacking energy: -388.140 Base-Backbone interact. energy: -4.095 local terms energy: -377.661098 where: bonds (distance) C4'-P energy: -65.445 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -74.959 flat angles P-C4'-P energy: -61.919 tors. eta vs tors. theta energy: -97.906 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1272.080353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.080353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.117558 (E_RNA) where: Base-Base interactions energy: -908.713 where: short stacking energy: -364.114 Base-Backbone interact. energy: -2.585 local terms energy: -364.820095 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -84.658 flat angles P-C4'-P energy: -55.922 tors. eta vs tors. theta energy: -100.891 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1280.632032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.632032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.633397 (E_RNA) where: Base-Base interactions energy: -922.562 where: short stacking energy: -358.149 Base-Backbone interact. energy: 0.734 local terms energy: -364.804819 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -96.970 Dist. restrs. and SS energy: 6.001 (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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1227.622597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.622597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.704611 (E_RNA) where: Base-Base interactions energy: -892.280 where: short stacking energy: -336.969 Base-Backbone interact. energy: 0.725 local terms energy: -343.149448 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -95.489 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1607.428909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.428909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.089851 (E_RNA) where: Base-Base interactions energy: -1144.742 where: short stacking energy: -475.669 Base-Backbone interact. energy: -0.484 local terms energy: -466.864248 where: bonds (distance) C4'-P energy: -87.541 bonds (distance) P-C4' energy: -82.877 flat angles C4'-P-C4' energy: -97.398 flat angles P-C4'-P energy: -65.934 tors. eta vs tors. theta energy: -133.115 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1576.063398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.063398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.362158 (E_RNA) where: Base-Base interactions energy: -1122.762 where: short stacking energy: -462.255 Base-Backbone interact. energy: -0.949 local terms energy: -452.651032 where: bonds (distance) C4'-P energy: -70.509 bonds (distance) P-C4' energy: -84.615 flat angles C4'-P-C4' energy: -100.220 flat angles P-C4'-P energy: -68.426 tors. eta vs tors. theta energy: -128.880 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1525.264176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.264176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.112013 (E_RNA) where: Base-Base interactions energy: -1075.901 where: short stacking energy: -422.692 Base-Backbone interact. energy: -2.967 local terms energy: -447.244059 where: bonds (distance) C4'-P energy: -81.136 bonds (distance) P-C4' energy: -90.497 flat angles C4'-P-C4' energy: -95.807 flat angles P-C4'-P energy: -58.012 tors. eta vs tors. theta energy: -121.792 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1514.372176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.372176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.866255 (E_RNA) where: Base-Base interactions energy: -1077.800 where: short stacking energy: -443.480 Base-Backbone interact. energy: -0.357 local terms energy: -440.709557 where: bonds (distance) C4'-P energy: -84.616 bonds (distance) P-C4' energy: -84.966 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -125.185 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1506.978545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.978545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.715120 (E_RNA) where: Base-Base interactions energy: -1059.610 where: short stacking energy: -428.714 Base-Backbone interact. energy: 1.982 local terms energy: -450.087373 where: bonds (distance) C4'-P energy: -87.896 bonds (distance) P-C4' energy: -84.696 flat angles C4'-P-C4' energy: -91.729 flat angles P-C4'-P energy: -66.510 tors. eta vs tors. theta energy: -119.255 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1420.416955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.416955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.713277 (E_RNA) where: Base-Base interactions energy: -1024.807 where: short stacking energy: -426.758 Base-Backbone interact. energy: -2.893 local terms energy: -394.013727 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -89.522 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -112.222 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1337.666105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.666105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.254791 (E_RNA) where: Base-Base interactions energy: -948.642 where: short stacking energy: -387.337 Base-Backbone interact. energy: -1.217 local terms energy: -393.395790 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -85.274 flat angles C4'-P-C4' energy: -86.032 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -111.297 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1332.589609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.589609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.915977 (E_RNA) where: Base-Base interactions energy: -980.073 where: short stacking energy: -375.871 Base-Backbone interact. energy: 1.030 local terms energy: -359.872973 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -85.291 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -101.126 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1242.635826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.635826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.355113 (E_RNA) where: Base-Base interactions energy: -905.345 where: short stacking energy: -349.370 Base-Backbone interact. energy: 3.411 local terms energy: -344.421007 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -84.012 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -95.296 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1159.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.322639 (E_RNA) where: Base-Base interactions energy: -859.607 where: short stacking energy: -325.384 Base-Backbone interact. energy: 7.658 local terms energy: -312.373235 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 5.103 (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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1596.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.612097 (E_RNA) where: Base-Base interactions energy: -1138.489 where: short stacking energy: -470.417 Base-Backbone interact. energy: 2.350 local terms energy: -468.473135 where: bonds (distance) C4'-P energy: -83.919 bonds (distance) P-C4' energy: -88.073 flat angles C4'-P-C4' energy: -94.038 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -141.057 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1554.645180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.645180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.742512 (E_RNA) where: Base-Base interactions energy: -1123.418 where: short stacking energy: -442.267 Base-Backbone interact. energy: -1.922 local terms energy: -430.402735 where: bonds (distance) C4'-P energy: -76.390 bonds (distance) P-C4' energy: -81.958 flat angles C4'-P-C4' energy: -97.122 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -116.607 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1542.615052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.615052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.408094 (E_RNA) where: Base-Base interactions energy: -1099.154 where: short stacking energy: -433.611 Base-Backbone interact. energy: -1.736 local terms energy: -445.518052 where: bonds (distance) C4'-P energy: -81.720 bonds (distance) P-C4' energy: -88.286 flat angles C4'-P-C4' energy: -82.766 flat angles P-C4'-P energy: -68.876 tors. eta vs tors. theta energy: -123.871 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1490.951145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.951145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.762136 (E_RNA) where: Base-Base interactions energy: -1058.649 where: short stacking energy: -420.721 Base-Backbone interact. energy: -0.340 local terms energy: -432.772934 where: bonds (distance) C4'-P energy: -80.297 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -92.286 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -117.510 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1482.110023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.110023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.355289 (E_RNA) where: Base-Base interactions energy: -1053.373 where: short stacking energy: -436.529 Base-Backbone interact. energy: 2.233 local terms energy: -436.215308 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -80.980 flat angles C4'-P-C4' energy: -87.686 flat angles P-C4'-P energy: -64.484 tors. eta vs tors. theta energy: -129.641 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1437.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.447217 (E_RNA) where: Base-Base interactions energy: -1024.231 where: short stacking energy: -415.015 Base-Backbone interact. energy: -1.237 local terms energy: -412.979482 where: bonds (distance) C4'-P energy: -83.371 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -84.418 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -120.370 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1346.639793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.639793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.677565 (E_RNA) where: Base-Base interactions energy: -947.696 where: short stacking energy: -393.985 Base-Backbone interact. energy: -1.652 local terms energy: -399.329784 where: bonds (distance) C4'-P energy: -82.683 bonds (distance) P-C4' energy: -81.299 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -101.600 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1314.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.277021 (E_RNA) where: Base-Base interactions energy: -951.153 where: short stacking energy: -370.541 Base-Backbone interact. energy: 2.393 local terms energy: -373.516848 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -82.433 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1218.336627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.336627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.949101 (E_RNA) where: Base-Base interactions energy: -873.895 where: short stacking energy: -340.682 Base-Backbone interact. energy: -2.726 local terms energy: -353.328456 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -87.578 Dist. restrs. and SS energy: 11.612 (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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1211.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.080458 (E_RNA) where: Base-Base interactions energy: -873.859 where: short stacking energy: -355.651 Base-Backbone interact. energy: 6.307 local terms energy: -352.528295 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 8.628 (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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1609.590263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.590263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.127236 (E_RNA) where: Base-Base interactions energy: -1127.117 where: short stacking energy: -469.169 Base-Backbone interact. energy: -2.007 local terms energy: -485.003608 where: bonds (distance) C4'-P energy: -89.736 bonds (distance) P-C4' energy: -93.533 flat angles C4'-P-C4' energy: -95.321 flat angles P-C4'-P energy: -68.668 tors. eta vs tors. theta energy: -137.746 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1594.264300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.264300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.196749 (E_RNA) where: Base-Base interactions energy: -1134.893 where: short stacking energy: -443.283 Base-Backbone interact. energy: -1.897 local terms energy: -458.406926 where: bonds (distance) C4'-P energy: -82.370 bonds (distance) P-C4' energy: -84.234 flat angles C4'-P-C4' energy: -95.777 flat angles P-C4'-P energy: -64.295 tors. eta vs tors. theta energy: -131.731 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1535.355849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.355849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.883976 (E_RNA) where: Base-Base interactions energy: -1096.527 where: short stacking energy: -433.789 Base-Backbone interact. energy: 0.853 local terms energy: -441.209792 where: bonds (distance) C4'-P energy: -88.306 bonds (distance) P-C4' energy: -84.252 flat angles C4'-P-C4' energy: -93.545 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -117.283 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1482.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.068023 (E_RNA) where: Base-Base interactions energy: -1061.622 where: short stacking energy: -425.735 Base-Backbone interact. energy: -1.569 local terms energy: -420.876377 where: bonds (distance) C4'-P energy: -79.054 bonds (distance) P-C4' energy: -73.571 flat angles C4'-P-C4' energy: -97.262 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -124.394 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1498.089100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.089100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.243960 (E_RNA) where: Base-Base interactions energy: -1059.200 where: short stacking energy: -418.646 Base-Backbone interact. energy: -2.322 local terms energy: -437.721796 where: bonds (distance) C4'-P energy: -80.447 bonds (distance) P-C4' energy: -80.615 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -63.382 tors. eta vs tors. theta energy: -117.107 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1400.343491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.343491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.341265 (E_RNA) where: Base-Base interactions energy: -1018.011 where: short stacking energy: -411.926 Base-Backbone interact. energy: -0.694 local terms energy: -390.635771 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -76.483 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -112.045 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1333.084714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.084714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.517165 (E_RNA) where: Base-Base interactions energy: -957.701 where: short stacking energy: -372.891 Base-Backbone interact. energy: -1.265 local terms energy: -378.551641 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -88.019 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -104.004 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1331.595227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.595227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.342724 (E_RNA) where: Base-Base interactions energy: -937.289 where: short stacking energy: -359.297 Base-Backbone interact. energy: -2.976 local terms energy: -396.077642 where: bonds (distance) C4'-P energy: -79.319 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -104.077 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. 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: -1236.109687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.109687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.066286 (E_RNA) where: Base-Base interactions energy: -889.036 where: short stacking energy: -353.124 Base-Backbone interact. energy: -0.609 local terms energy: -358.420943 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -74.017 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -99.454 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1169.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.596324 (E_RNA) where: Base-Base interactions energy: -856.841 where: short stacking energy: -338.275 Base-Backbone interact. energy: 3.341 local terms energy: -326.095808 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -98.483 Dist. restrs. and SS energy: 9.846 (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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1618.619963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.619963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.951749 (E_RNA) where: Base-Base interactions energy: -1161.582 where: short stacking energy: -436.301 Base-Backbone interact. energy: -0.529 local terms energy: -456.840099 where: bonds (distance) C4'-P energy: -87.292 bonds (distance) P-C4' energy: -86.483 flat angles C4'-P-C4' energy: -95.837 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -126.047 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1562.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.730911 (E_RNA) where: Base-Base interactions energy: -1110.829 where: short stacking energy: -452.056 Base-Backbone interact. energy: -1.550 local terms energy: -453.352557 where: bonds (distance) C4'-P energy: -84.582 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -92.188 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -131.046 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1541.898848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.898848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.947096 (E_RNA) where: Base-Base interactions energy: -1088.777 where: short stacking energy: -439.316 Base-Backbone interact. energy: -0.973 local terms energy: -453.196883 where: bonds (distance) C4'-P energy: -83.828 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -100.183 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -125.114 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1494.143218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.143218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.122552 (E_RNA) where: Base-Base interactions energy: -1052.306 where: short stacking energy: -442.982 Base-Backbone interact. energy: -2.863 local terms energy: -439.953383 where: bonds (distance) C4'-P energy: -77.075 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -100.397 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: -123.394 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1466.584903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.584903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.711558 (E_RNA) where: Base-Base interactions energy: -1070.242 where: short stacking energy: -429.814 Base-Backbone interact. energy: 0.241 local terms energy: -399.710570 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -84.769 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -114.002 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1427.147073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.147073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.285301 (E_RNA) where: Base-Base interactions energy: -1027.697 where: short stacking energy: -407.812 Base-Backbone interact. energy: -1.802 local terms energy: -405.786601 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -98.322 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -117.523 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1339.482923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.482923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.372659 (E_RNA) where: Base-Base interactions energy: -966.400 where: short stacking energy: -394.867 Base-Backbone interact. energy: 0.569 local terms energy: -378.542326 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -93.022 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -106.425 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1322.238350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.238350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.834393 (E_RNA) where: Base-Base interactions energy: -955.463 where: short stacking energy: -385.171 Base-Backbone interact. energy: -2.547 local terms energy: -371.824475 where: bonds (distance) C4'-P energy: -73.196 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -51.818 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1264.323193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.323193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.830128 (E_RNA) where: Base-Base interactions energy: -928.133 where: short stacking energy: -382.180 Base-Backbone interact. energy: 2.196 local terms energy: -356.893085 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -100.196 Dist. restrs. and SS energy: 18.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1182.388120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.388120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.329842 (E_RNA) where: Base-Base interactions energy: -866.451 where: short stacking energy: -359.872 Base-Backbone interact. energy: 1.284 local terms energy: -329.162631 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -82.240 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -92.682 Dist. restrs. and SS energy: 11.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1629.831062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.831062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.380704 (E_RNA) where: Base-Base interactions energy: -1153.948 where: short stacking energy: -458.994 Base-Backbone interact. energy: -1.941 local terms energy: -474.492250 where: bonds (distance) C4'-P energy: -80.777 bonds (distance) P-C4' energy: -88.845 flat angles C4'-P-C4' energy: -100.694 flat angles P-C4'-P energy: -67.831 tors. eta vs tors. theta energy: -136.345 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: 227 Temperature: 0.950000 Total energy: -1576.580737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.580737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.408675 (E_RNA) where: Base-Base interactions energy: -1142.466 where: short stacking energy: -473.027 Base-Backbone interact. energy: -3.225 local terms energy: -436.717062 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -84.442 flat angles C4'-P-C4' energy: -96.358 flat angles P-C4'-P energy: -62.789 tors. eta vs tors. theta energy: -128.392 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1546.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.396682 (E_RNA) where: Base-Base interactions energy: -1115.851 where: short stacking energy: -440.870 Base-Backbone interact. energy: -0.511 local terms energy: -431.035271 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -70.887 flat angles C4'-P-C4' energy: -101.019 flat angles P-C4'-P energy: -64.917 tors. eta vs tors. theta energy: -116.646 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1520.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.201159 (E_RNA) where: Base-Base interactions energy: -1093.086 where: short stacking energy: -438.156 Base-Backbone interact. energy: 0.015 local terms energy: -429.130135 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -75.248 flat angles C4'-P-C4' energy: -98.683 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -118.232 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1478.966605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.966605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.925689 (E_RNA) where: Base-Base interactions energy: -1062.422 where: short stacking energy: -431.419 Base-Backbone interact. energy: -1.987 local terms energy: -417.515985 where: bonds (distance) C4'-P energy: -72.533 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -89.980 flat angles P-C4'-P energy: -65.497 tors. eta vs tors. theta energy: -112.945 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1432.808641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.444420 (E_RNA) where: Base-Base interactions energy: -1036.772 where: short stacking energy: -417.873 Base-Backbone interact. energy: -0.663 local terms energy: -404.008736 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -116.534 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1394.091828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.091828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.790079 (E_RNA) where: Base-Base interactions energy: -1000.370 where: short stacking energy: -406.842 Base-Backbone interact. energy: 1.433 local terms energy: -397.853100 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -91.073 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -104.896 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1329.983114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.983114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.206062 (E_RNA) where: Base-Base interactions energy: -961.684 where: short stacking energy: -384.406 Base-Backbone interact. energy: 1.410 local terms energy: -375.931849 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -62.075 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -62.129 tors. eta vs tors. theta energy: -101.093 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1300.431916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.431916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.081819 (E_RNA) where: Base-Base interactions energy: -907.895 where: short stacking energy: -359.451 Base-Backbone interact. energy: -2.261 local terms energy: -394.925667 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -85.897 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -102.531 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1187.043836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.043836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.966481 (E_RNA) where: Base-Base interactions energy: -865.053 where: short stacking energy: -354.145 Base-Backbone interact. energy: 5.098 local terms energy: -335.011747 where: bonds (distance) C4'-P energy: -67.967 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1629.254874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.254874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.004789 (E_RNA) where: Base-Base interactions energy: -1171.461 where: short stacking energy: -454.315 Base-Backbone interact. energy: 3.339 local terms energy: -465.882115 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -87.802 flat angles C4'-P-C4' energy: -106.865 flat angles P-C4'-P energy: -68.679 tors. eta vs tors. theta energy: -128.842 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1579.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.621477 (E_RNA) where: Base-Base interactions energy: -1142.198 where: short stacking energy: -453.317 Base-Backbone interact. energy: 1.310 local terms energy: -439.733503 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -82.339 flat angles C4'-P-C4' energy: -90.337 flat angles P-C4'-P energy: -65.127 tors. eta vs tors. theta energy: -123.927 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1545.001846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.001846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.124154 (E_RNA) where: Base-Base interactions energy: -1097.678 where: short stacking energy: -432.270 Base-Backbone interact. energy: 2.523 local terms energy: -450.969222 where: bonds (distance) C4'-P energy: -79.839 bonds (distance) P-C4' energy: -83.859 flat angles C4'-P-C4' energy: -93.543 flat angles P-C4'-P energy: -67.508 tors. eta vs tors. theta energy: -126.221 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1483.761607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.761607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.964359 (E_RNA) where: Base-Base interactions energy: -1070.527 where: short stacking energy: -432.958 Base-Backbone interact. energy: -0.603 local terms energy: -413.834251 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -94.832 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -111.200 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1500.630325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.630325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.417671 (E_RNA) where: Base-Base interactions energy: -1085.160 where: short stacking energy: -443.224 Base-Backbone interact. energy: -2.213 local terms energy: -416.045204 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -82.915 flat angles P-C4'-P energy: -59.634 tors. eta vs tors. theta energy: -133.151 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1416.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.801944 (E_RNA) where: Base-Base interactions energy: -1008.808 where: short stacking energy: -419.988 Base-Backbone interact. energy: -1.660 local terms energy: -407.334017 where: bonds (distance) C4'-P energy: -78.602 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -109.940 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1349.143590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.143590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.892101 (E_RNA) where: Base-Base interactions energy: -961.238 where: short stacking energy: -380.877 Base-Backbone interact. energy: 3.458 local terms energy: -394.112153 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -88.423 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -108.066 Dist. restrs. and SS energy: 2.749 (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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1322.533933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.533933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.599171 (E_RNA) where: Base-Base interactions energy: -960.145 where: short stacking energy: -364.979 Base-Backbone interact. energy: 1.889 local terms energy: -370.343383 where: bonds (distance) C4'-P energy: -75.570 bonds (distance) P-C4' energy: -77.261 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -97.728 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1264.718165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.718165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.679616 (E_RNA) where: Base-Base interactions energy: -931.470 where: short stacking energy: -362.647 Base-Backbone interact. energy: 2.763 local terms energy: -338.972877 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -79.189 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -96.453 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1167.598922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.598922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.204775 (E_RNA) where: Base-Base interactions energy: -837.453 where: short stacking energy: -353.885 Base-Backbone interact. energy: -1.403 local terms energy: -345.348804 where: bonds (distance) C4'-P energy: -72.149 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 16.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1628.592412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.592412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.853312 (E_RNA) where: Base-Base interactions energy: -1152.137 where: short stacking energy: -458.063 Base-Backbone interact. energy: -1.926 local terms energy: -476.790637 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -93.468 flat angles C4'-P-C4' energy: -102.018 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -132.530 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1588.638437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.638437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.058193 (E_RNA) where: Base-Base interactions energy: -1123.391 where: short stacking energy: -466.546 Base-Backbone interact. energy: -0.257 local terms energy: -466.410179 where: bonds (distance) C4'-P energy: -89.357 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -95.753 flat angles P-C4'-P energy: -72.063 tors. eta vs tors. theta energy: -125.094 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1538.626890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.626890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.960465 (E_RNA) where: Base-Base interactions energy: -1103.918 where: short stacking energy: -426.280 Base-Backbone interact. energy: -2.295 local terms energy: -434.746847 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -86.503 flat angles C4'-P-C4' energy: -90.264 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -117.158 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1525.191832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.191832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.135974 (E_RNA) where: Base-Base interactions energy: -1089.709 where: short stacking energy: -440.157 Base-Backbone interact. energy: -1.411 local terms energy: -436.016373 where: bonds (distance) C4'-P energy: -75.467 bonds (distance) P-C4' energy: -79.531 flat angles C4'-P-C4' energy: -95.014 flat angles P-C4'-P energy: -63.135 tors. eta vs tors. theta energy: -122.871 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1449.926189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.926189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.242487 (E_RNA) where: Base-Base interactions energy: -1024.724 where: short stacking energy: -413.860 Base-Backbone interact. energy: -2.450 local terms energy: -425.068403 where: bonds (distance) C4'-P energy: -77.488 bonds (distance) P-C4' energy: -84.969 flat angles C4'-P-C4' energy: -91.613 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -117.582 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1419.854965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.854965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.334829 (E_RNA) where: Base-Base interactions energy: -1000.388 where: short stacking energy: -411.005 Base-Backbone interact. energy: 0.819 local terms energy: -423.766086 where: bonds (distance) C4'-P energy: -76.955 bonds (distance) P-C4' energy: -77.261 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -65.305 tors. eta vs tors. theta energy: -114.636 Dist. restrs. and SS energy: 3.480 (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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1331.821307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.821307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.597753 (E_RNA) where: Base-Base interactions energy: -959.594 where: short stacking energy: -389.483 Base-Backbone interact. energy: -1.161 local terms energy: -377.842848 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -106.037 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1321.611900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.611900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.908427 (E_RNA) where: Base-Base interactions energy: -960.386 where: short stacking energy: -386.714 Base-Backbone interact. energy: -2.437 local terms energy: -364.085903 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -88.656 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -96.884 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1289.300623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.300623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.656740 (E_RNA) where: Base-Base interactions energy: -943.492 where: short stacking energy: -371.885 Base-Backbone interact. energy: 2.528 local terms energy: -355.692898 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -82.642 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -99.481 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1202.717203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.717203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.187592 (E_RNA) where: Base-Base interactions energy: -876.757 where: short stacking energy: -352.608 Base-Backbone interact. energy: -2.490 local terms energy: -329.940897 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1641.479670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.479670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.802781 (E_RNA) where: Base-Base interactions energy: -1160.662 where: short stacking energy: -472.253 Base-Backbone interact. energy: -3.070 local terms energy: -479.070151 where: bonds (distance) C4'-P energy: -80.100 bonds (distance) P-C4' energy: -90.107 flat angles C4'-P-C4' energy: -105.190 flat angles P-C4'-P energy: -69.501 tors. eta vs tors. theta energy: -134.172 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1575.332498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.332498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.456685 (E_RNA) where: Base-Base interactions energy: -1127.664 where: short stacking energy: -462.759 Base-Backbone interact. energy: -5.163 local terms energy: -444.629295 where: bonds (distance) C4'-P energy: -71.065 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -102.201 flat angles P-C4'-P energy: -64.302 tors. eta vs tors. theta energy: -123.873 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1544.869984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.869984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.289815 (E_RNA) where: Base-Base interactions energy: -1129.350 where: short stacking energy: -470.369 Base-Backbone interact. energy: -1.468 local terms energy: -417.471442 where: bonds (distance) C4'-P energy: -82.494 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -88.423 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -122.447 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1511.137000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.137000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.754359 (E_RNA) where: Base-Base interactions energy: -1079.776 where: short stacking energy: -437.445 Base-Backbone interact. energy: -0.298 local terms energy: -432.680575 where: bonds (distance) C4'-P energy: -68.549 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -96.775 flat angles P-C4'-P energy: -65.922 tors. eta vs tors. theta energy: -121.864 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1493.903111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.903111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.569303 (E_RNA) where: Base-Base interactions energy: -1061.107 where: short stacking energy: -428.263 Base-Backbone interact. energy: 0.306 local terms energy: -437.768519 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -81.864 flat angles C4'-P-C4' energy: -88.156 flat angles P-C4'-P energy: -74.123 tors. eta vs tors. theta energy: -127.627 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1428.002493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.002493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.677887 (E_RNA) where: Base-Base interactions energy: -1029.208 where: short stacking energy: -412.029 Base-Backbone interact. energy: 1.507 local terms energy: -406.977625 where: bonds (distance) C4'-P energy: -75.008 bonds (distance) P-C4' energy: -81.612 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -112.487 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1367.086198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.086198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.075628 (E_RNA) where: Base-Base interactions energy: -975.046 where: short stacking energy: -375.038 Base-Backbone interact. energy: -1.156 local terms energy: -392.873100 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -89.294 flat angles P-C4'-P energy: -65.806 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1383.937499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.937499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.478039 (E_RNA) where: Base-Base interactions energy: -997.914 where: short stacking energy: -391.942 Base-Backbone interact. energy: 0.624 local terms energy: -391.188005 where: bonds (distance) C4'-P energy: -77.974 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -116.931 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1256.965248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.965248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.282833 (E_RNA) where: Base-Base interactions energy: -906.300 where: short stacking energy: -342.472 Base-Backbone interact. energy: -0.126 local terms energy: -356.856974 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1221.051880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.051880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.303866 (E_RNA) where: Base-Base interactions energy: -909.769 where: short stacking energy: -365.219 Base-Backbone interact. energy: -1.524 local terms energy: -313.011459 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -81.902 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1637.844833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.844833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.564046 (E_RNA) where: Base-Base interactions energy: -1180.583 where: short stacking energy: -468.110 Base-Backbone interact. energy: -1.177 local terms energy: -456.804478 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -87.258 flat angles C4'-P-C4' energy: -97.621 flat angles P-C4'-P energy: -66.327 tors. eta vs tors. theta energy: -133.872 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1565.842334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.842334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.783186 (E_RNA) where: Base-Base interactions energy: -1104.550 where: short stacking energy: -449.416 Base-Backbone interact. energy: 0.776 local terms energy: -464.008879 where: bonds (distance) C4'-P energy: -85.675 bonds (distance) P-C4' energy: -82.153 flat angles C4'-P-C4' energy: -96.357 flat angles P-C4'-P energy: -70.785 tors. eta vs tors. theta energy: -129.040 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1542.620213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.620213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.357703 (E_RNA) where: Base-Base interactions energy: -1105.130 where: short stacking energy: -451.187 Base-Backbone interact. energy: -0.431 local terms energy: -438.796073 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -81.687 flat angles C4'-P-C4' energy: -95.101 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -126.281 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1510.137046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.137046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.196745 (E_RNA) where: Base-Base interactions energy: -1072.697 where: short stacking energy: -424.138 Base-Backbone interact. energy: -1.865 local terms energy: -436.635421 where: bonds (distance) C4'-P energy: -90.278 bonds (distance) P-C4' energy: -81.408 flat angles C4'-P-C4' energy: -90.396 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -114.874 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1484.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.881831 (E_RNA) where: Base-Base interactions energy: -1073.777 where: short stacking energy: -423.426 Base-Backbone interact. energy: -2.609 local terms energy: -409.495758 where: bonds (distance) C4'-P energy: -83.767 bonds (distance) P-C4' energy: -77.648 flat angles C4'-P-C4' energy: -78.553 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -114.617 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: 231 Temperature: 1.150000 Total energy: -1391.104914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.104914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.389049 (E_RNA) where: Base-Base interactions energy: -1005.914 where: short stacking energy: -395.760 Base-Backbone interact. energy: -0.221 local terms energy: -395.253661 where: bonds (distance) C4'-P energy: -73.724 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -89.045 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -113.641 Dist. restrs. and SS energy: 10.284 (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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1380.098571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.098571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.953503 (E_RNA) where: Base-Base interactions energy: -986.684 where: short stacking energy: -386.768 Base-Backbone interact. energy: -0.200 local terms energy: -397.069480 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -77.972 flat angles C4'-P-C4' energy: -87.819 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -103.992 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1321.651166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.651166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.239999 (E_RNA) where: Base-Base interactions energy: -954.869 where: short stacking energy: -403.568 Base-Backbone interact. energy: -1.545 local terms energy: -367.825383 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1238.364571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.364571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.458988 (E_RNA) where: Base-Base interactions energy: -913.646 where: short stacking energy: -354.311 Base-Backbone interact. energy: -2.207 local terms energy: -329.606780 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -94.952 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1217.978939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.978939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.519893 (E_RNA) where: Base-Base interactions energy: -885.970 where: short stacking energy: -359.576 Base-Backbone interact. energy: 0.225 local terms energy: -337.774866 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -92.095 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1640.750188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.750188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.583839 (E_RNA) where: Base-Base interactions energy: -1175.778 where: short stacking energy: -467.690 Base-Backbone interact. energy: -3.182 local terms energy: -463.623485 where: bonds (distance) C4'-P energy: -91.004 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -89.801 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -133.614 Dist. restrs. and SS energy: 1.834 (S_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: 232 Temperature: 0.950000 Total energy: -1579.781329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.781329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.211258 (E_RNA) where: Base-Base interactions energy: -1152.993 where: short stacking energy: -466.466 Base-Backbone interact. energy: -0.778 local terms energy: -426.439996 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -73.345 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -66.754 tors. eta vs tors. theta energy: -128.250 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1532.382876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.118588 (E_RNA) where: Base-Base interactions energy: -1075.716 where: short stacking energy: -428.125 Base-Backbone interact. energy: -2.191 local terms energy: -456.211406 where: bonds (distance) C4'-P energy: -75.576 bonds (distance) P-C4' energy: -86.424 flat angles C4'-P-C4' energy: -97.530 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -125.262 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1482.515373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.515373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.309030 (E_RNA) where: Base-Base interactions energy: -1046.177 where: short stacking energy: -416.618 Base-Backbone interact. energy: -3.283 local terms energy: -433.849245 where: bonds (distance) C4'-P energy: -73.845 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -97.317 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -114.726 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1454.303441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.303441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.376903 (E_RNA) where: Base-Base interactions energy: -1024.093 where: short stacking energy: -418.259 Base-Backbone interact. energy: -2.357 local terms energy: -428.927245 where: bonds (distance) C4'-P energy: -75.410 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -95.382 flat angles P-C4'-P energy: -66.374 tors. eta vs tors. theta energy: -114.653 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1379.099722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.099722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.031894 (E_RNA) where: Base-Base interactions energy: -1015.168 where: short stacking energy: -416.862 Base-Backbone interact. energy: -1.003 local terms energy: -370.860923 where: bonds (distance) C4'-P energy: -79.617 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -84.173 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -108.594 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1392.013243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.013243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.784788 (E_RNA) where: Base-Base interactions energy: -1017.902 where: short stacking energy: -386.879 Base-Backbone interact. energy: -0.602 local terms energy: -381.280967 where: bonds (distance) C4'-P energy: -80.925 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -82.539 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -97.293 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1330.609268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.609268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.093264 (E_RNA) where: Base-Base interactions energy: -946.769 where: short stacking energy: -389.114 Base-Backbone interact. energy: -2.073 local terms energy: -389.252035 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -86.095 flat angles P-C4'-P energy: -57.592 tors. eta vs tors. theta energy: -114.853 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1259.858536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.858536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.409447 (E_RNA) where: Base-Base interactions energy: -886.332 where: short stacking energy: -358.389 Base-Backbone interact. energy: 1.272 local terms energy: -377.349255 where: bonds (distance) C4'-P energy: -72.643 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -86.894 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -100.060 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1229.882138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.882138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.086592 (E_RNA) where: Base-Base interactions energy: -894.851 where: short stacking energy: -352.171 Base-Backbone interact. energy: 4.324 local terms energy: -343.559386 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -95.479 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1643.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.528804 (E_RNA) where: Base-Base interactions energy: -1181.596 where: short stacking energy: -466.719 Base-Backbone interact. energy: -0.233 local terms energy: -462.700064 where: bonds (distance) C4'-P energy: -87.847 bonds (distance) P-C4' energy: -74.427 flat angles C4'-P-C4' energy: -109.962 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -128.149 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1565.227775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.227775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.415194 (E_RNA) where: Base-Base interactions energy: -1107.533 where: short stacking energy: -446.439 Base-Backbone interact. energy: -0.697 local terms energy: -458.185015 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -102.389 flat angles P-C4'-P energy: -65.784 tors. eta vs tors. theta energy: -124.450 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1554.995478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.995478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.160018 (E_RNA) where: Base-Base interactions energy: -1103.572 where: short stacking energy: -454.581 Base-Backbone interact. energy: -1.546 local terms energy: -451.042569 where: bonds (distance) C4'-P energy: -91.853 bonds (distance) P-C4' energy: -70.493 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -68.788 tors. eta vs tors. theta energy: -129.605 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1501.690995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.690995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.537414 (E_RNA) where: Base-Base interactions energy: -1077.962 where: short stacking energy: -430.335 Base-Backbone interact. energy: -2.031 local terms energy: -423.544091 where: bonds (distance) C4'-P energy: -69.885 bonds (distance) P-C4' energy: -84.463 flat angles C4'-P-C4' energy: -100.582 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -117.855 Dist. restrs. and SS energy: 1.846 (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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1443.852177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.852177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.560263 (E_RNA) where: Base-Base interactions energy: -1037.237 where: short stacking energy: -416.990 Base-Backbone interact. energy: -1.558 local terms energy: -405.765472 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -93.616 flat angles P-C4'-P energy: -63.228 tors. eta vs tors. theta energy: -116.352 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1416.322024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.322024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.273827 (E_RNA) where: Base-Base interactions energy: -1018.472 where: short stacking energy: -410.950 Base-Backbone interact. energy: -1.255 local terms energy: -407.546569 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -86.170 flat angles C4'-P-C4' energy: -87.446 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -111.735 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1360.207870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.207870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.475424 (E_RNA) where: Base-Base interactions energy: -1016.350 where: short stacking energy: -397.594 Base-Backbone interact. energy: 1.005 local terms energy: -349.130673 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1262.132074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.132074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.894428 (E_RNA) where: Base-Base interactions energy: -906.154 where: short stacking energy: -366.512 Base-Backbone interact. energy: 0.539 local terms energy: -361.279703 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -90.815 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -93.590 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1348.540887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.540887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.443915 (E_RNA) where: Base-Base interactions energy: -988.213 where: short stacking energy: -397.527 Base-Backbone interact. energy: 5.054 local terms energy: -366.285365 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -59.507 tors. eta vs tors. theta energy: -111.848 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1241.664468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.664468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.822173 (E_RNA) where: Base-Base interactions energy: -898.002 where: short stacking energy: -353.557 Base-Backbone interact. energy: -1.030 local terms energy: -345.790310 where: bonds (distance) C4'-P energy: -76.459 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: 3.158 (S_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: 234 Temperature: 0.900000 Total energy: -1624.702907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.702907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.527362 (E_RNA) where: Base-Base interactions energy: -1157.363 where: short stacking energy: -467.630 Base-Backbone interact. energy: -0.523 local terms energy: -468.640939 where: bonds (distance) C4'-P energy: -91.010 bonds (distance) P-C4' energy: -82.253 flat angles C4'-P-C4' energy: -103.183 flat angles P-C4'-P energy: -62.456 tors. eta vs tors. theta energy: -129.739 Dist. restrs. and SS energy: 1.824 (S_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: 234 Temperature: 0.950000 Total energy: -1583.922971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.922971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.961536 (E_RNA) where: Base-Base interactions energy: -1119.356 where: short stacking energy: -449.085 Base-Backbone interact. energy: -1.887 local terms energy: -463.718787 where: bonds (distance) C4'-P energy: -80.368 bonds (distance) P-C4' energy: -82.807 flat angles C4'-P-C4' energy: -103.567 flat angles P-C4'-P energy: -66.170 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1514.826236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.826236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.478057 (E_RNA) where: Base-Base interactions energy: -1089.752 where: short stacking energy: -424.761 Base-Backbone interact. energy: -2.093 local terms energy: -423.632393 where: bonds (distance) C4'-P energy: -73.748 bonds (distance) P-C4' energy: -77.976 flat angles C4'-P-C4' energy: -94.919 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -116.909 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1512.785857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.666231 (E_RNA) where: Base-Base interactions energy: -1078.450 where: short stacking energy: -439.190 Base-Backbone interact. energy: -3.873 local terms energy: -432.343740 where: bonds (distance) C4'-P energy: -74.626 bonds (distance) P-C4' energy: -77.521 flat angles C4'-P-C4' energy: -99.036 flat angles P-C4'-P energy: -60.992 tors. eta vs tors. theta energy: -120.168 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1498.065079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.407215 (E_RNA) where: Base-Base interactions energy: -1063.249 where: short stacking energy: -440.262 Base-Backbone interact. energy: -2.821 local terms energy: -433.337399 where: bonds (distance) C4'-P energy: -87.519 bonds (distance) P-C4' energy: -75.774 flat angles C4'-P-C4' energy: -84.218 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -121.895 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1419.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.160760 (E_RNA) where: Base-Base interactions energy: -1013.782 where: short stacking energy: -397.188 Base-Backbone interact. energy: -0.885 local terms energy: -406.494113 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -75.616 flat angles C4'-P-C4' energy: -97.513 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -104.057 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1377.666603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.666603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.512234 (E_RNA) where: Base-Base interactions energy: -1013.317 where: short stacking energy: -406.019 Base-Backbone interact. energy: 1.321 local terms energy: -373.516029 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -111.383 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1256.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.828578 (E_RNA) where: Base-Base interactions energy: -888.933 where: short stacking energy: -361.024 Base-Backbone interact. energy: -1.392 local terms energy: -371.503915 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -82.736 flat angles C4'-P-C4' energy: -75.738 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -101.051 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1260.936219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.936219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.719094 (E_RNA) where: Base-Base interactions energy: -916.572 where: short stacking energy: -350.917 Base-Backbone interact. energy: -0.324 local terms energy: -345.823683 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -55.413 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 1.783 (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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1239.407338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.407338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.647904 (E_RNA) where: Base-Base interactions energy: -889.186 where: short stacking energy: -367.619 Base-Backbone interact. energy: -1.109 local terms energy: -354.352913 where: bonds (distance) C4'-P energy: -74.777 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -75.946 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -91.987 Dist. restrs. and SS energy: 5.241 (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: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1627.885479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.885479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.160927 (E_RNA) where: Base-Base interactions energy: -1146.530 where: short stacking energy: -458.978 Base-Backbone interact. energy: -2.636 local terms energy: -479.994532 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -93.924 flat angles C4'-P-C4' energy: -96.105 flat angles P-C4'-P energy: -73.845 tors. eta vs tors. theta energy: -134.705 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1570.157763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.157763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.531366 (E_RNA) where: Base-Base interactions energy: -1132.518 where: short stacking energy: -448.717 Base-Backbone interact. energy: -0.538 local terms energy: -438.475424 where: bonds (distance) C4'-P energy: -83.483 bonds (distance) P-C4' energy: -80.814 flat angles C4'-P-C4' energy: -82.814 flat angles P-C4'-P energy: -65.416 tors. eta vs tors. theta energy: -125.949 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1544.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.252572 (E_RNA) where: Base-Base interactions energy: -1086.280 where: short stacking energy: -444.686 Base-Backbone interact. energy: 1.447 local terms energy: -460.419489 where: bonds (distance) C4'-P energy: -81.014 bonds (distance) P-C4' energy: -87.319 flat angles C4'-P-C4' energy: -97.143 flat angles P-C4'-P energy: -75.388 tors. eta vs tors. theta energy: -119.555 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1511.359610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.359610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.485088 (E_RNA) where: Base-Base interactions energy: -1093.883 where: short stacking energy: -443.551 Base-Backbone interact. energy: -0.970 local terms energy: -420.632210 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -88.293 flat angles C4'-P-C4' energy: -84.975 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -118.283 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1498.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.435235 (E_RNA) where: Base-Base interactions energy: -1060.929 where: short stacking energy: -421.217 Base-Backbone interact. energy: -4.135 local terms energy: -434.370999 where: bonds (distance) C4'-P energy: -72.251 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -97.838 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -117.385 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1426.963467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.963467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.483217 (E_RNA) where: Base-Base interactions energy: -1029.816 where: short stacking energy: -408.106 Base-Backbone interact. energy: 6.336 local terms energy: -406.003551 where: bonds (distance) C4'-P energy: -79.689 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -65.481 tors. eta vs tors. theta energy: -111.513 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1410.609629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.609629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.300704 (E_RNA) where: Base-Base interactions energy: -1029.222 where: short stacking energy: -405.319 Base-Backbone interact. energy: 1.345 local terms energy: -383.423020 where: bonds (distance) C4'-P energy: -65.927 bonds (distance) P-C4' energy: -75.079 flat angles C4'-P-C4' energy: -85.242 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -107.194 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1275.364285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.364285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.807880 (E_RNA) where: Base-Base interactions energy: -921.732 where: short stacking energy: -367.194 Base-Backbone interact. energy: -0.617 local terms energy: -358.458301 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -92.662 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1258.626859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.626859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.558743 (E_RNA) where: Base-Base interactions energy: -923.084 where: short stacking energy: -363.128 Base-Backbone interact. energy: 1.519 local terms energy: -342.993791 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -73.993 flat angles C4'-P-C4' energy: -76.787 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1240.917695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.917695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.248572 (E_RNA) where: Base-Base interactions energy: -892.256 where: short stacking energy: -352.878 Base-Backbone interact. energy: -1.329 local terms energy: -355.663575 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -96.669 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1621.253556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.253556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.644173 (E_RNA) where: Base-Base interactions energy: -1150.731 where: short stacking energy: -449.179 Base-Backbone interact. energy: -2.272 local terms energy: -469.641376 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -91.871 flat angles C4'-P-C4' energy: -97.788 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -131.532 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1575.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.292646 (E_RNA) where: Base-Base interactions energy: -1129.242 where: short stacking energy: -446.533 Base-Backbone interact. energy: -1.616 local terms energy: -446.434914 where: bonds (distance) C4'-P energy: -82.067 bonds (distance) P-C4' energy: -79.562 flat angles C4'-P-C4' energy: -89.992 flat angles P-C4'-P energy: -69.433 tors. eta vs tors. theta energy: -125.381 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1544.332592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.332592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.296938 (E_RNA) where: Base-Base interactions energy: -1114.490 where: short stacking energy: -439.133 Base-Backbone interact. energy: -2.565 local terms energy: -428.241999 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -100.683 flat angles P-C4'-P energy: -65.646 tors. eta vs tors. theta energy: -119.427 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1530.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.195356 (E_RNA) where: Base-Base interactions energy: -1087.897 where: short stacking energy: -444.626 Base-Backbone interact. energy: -0.601 local terms energy: -442.697251 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -86.609 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -62.630 tors. eta vs tors. theta energy: -120.957 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1486.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.397769 (E_RNA) where: Base-Base interactions energy: -1058.515 where: short stacking energy: -420.355 Base-Backbone interact. energy: -0.816 local terms energy: -428.067372 where: bonds (distance) C4'-P energy: -73.319 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -89.536 flat angles P-C4'-P energy: -63.479 tors. eta vs tors. theta energy: -124.512 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1424.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.412963 (E_RNA) where: Base-Base interactions energy: -1036.217 where: short stacking energy: -399.844 Base-Backbone interact. energy: 5.798 local terms energy: -400.993947 where: bonds (distance) C4'-P energy: -76.659 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -87.086 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -110.704 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1406.755413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.755413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.950568 (E_RNA) where: Base-Base interactions energy: -1007.168 where: short stacking energy: -395.754 Base-Backbone interact. energy: 0.372 local terms energy: -407.154640 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -95.926 flat angles P-C4'-P energy: -51.691 tors. eta vs tors. theta energy: -116.138 Dist. restrs. and SS energy: 7.195 (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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1300.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.160982 (E_RNA) where: Base-Base interactions energy: -921.999 where: short stacking energy: -387.345 Base-Backbone interact. energy: -3.094 local terms energy: -387.068264 where: bonds (distance) C4'-P energy: -81.595 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -104.954 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1253.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.540186 (E_RNA) where: Base-Base interactions energy: -918.043 where: short stacking energy: -363.277 Base-Backbone interact. energy: -0.494 local terms energy: -339.002963 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -60.446 tors. eta vs tors. theta energy: -84.971 Dist. restrs. and SS energy: 3.969 (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: 236 Temperature: 1.350000 Total energy: -1230.711246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.711246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.541940 (E_RNA) where: Base-Base interactions energy: -885.105 where: short stacking energy: -359.420 Base-Backbone interact. energy: 1.150 local terms energy: -349.587643 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -75.333 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -92.836 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1619.505559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.505559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.777021 (E_RNA) where: Base-Base interactions energy: -1178.136 where: short stacking energy: -466.075 Base-Backbone interact. energy: -0.791 local terms energy: -441.850764 where: bonds (distance) C4'-P energy: -78.205 bonds (distance) P-C4' energy: -73.315 flat angles C4'-P-C4' energy: -97.041 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -125.215 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1565.305668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.305668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.692902 (E_RNA) where: Base-Base interactions energy: -1103.629 where: short stacking energy: -468.750 Base-Backbone interact. energy: 1.333 local terms energy: -467.396475 where: bonds (distance) C4'-P energy: -81.156 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -95.150 flat angles P-C4'-P energy: -74.331 tors. eta vs tors. theta energy: -134.818 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1542.709808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.709808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.956688 (E_RNA) where: Base-Base interactions energy: -1107.173 where: short stacking energy: -443.928 Base-Backbone interact. energy: -0.274 local terms energy: -436.509960 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -87.863 flat angles C4'-P-C4' energy: -87.821 flat angles P-C4'-P energy: -60.585 tors. eta vs tors. theta energy: -122.688 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: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1507.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.981248 (E_RNA) where: Base-Base interactions energy: -1080.118 where: short stacking energy: -454.611 Base-Backbone interact. energy: -2.657 local terms energy: -428.206239 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -131.765 Dist. restrs. and SS energy: 3.486 (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: 237 Temperature: 1.100000 Total energy: -1475.057696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.057696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.967536 (E_RNA) where: Base-Base interactions energy: -1074.545 where: short stacking energy: -431.642 Base-Backbone interact. energy: 1.870 local terms energy: -404.292450 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -88.636 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -117.682 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1438.238367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.238367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.586135 (E_RNA) where: Base-Base interactions energy: -1023.701 where: short stacking energy: -404.297 Base-Backbone interact. energy: -1.759 local terms energy: -418.126307 where: bonds (distance) C4'-P energy: -76.666 bonds (distance) P-C4' energy: -89.526 flat angles C4'-P-C4' energy: -83.292 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -114.598 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1392.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.649270 (E_RNA) where: Base-Base interactions energy: -1008.248 where: short stacking energy: -408.936 Base-Backbone interact. energy: -0.934 local terms energy: -384.466556 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -72.553 flat angles C4'-P-C4' energy: -78.781 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -109.604 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1301.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.031787 (E_RNA) where: Base-Base interactions energy: -965.327 where: short stacking energy: -369.343 Base-Backbone interact. energy: -1.495 local terms energy: -337.210220 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -92.297 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1236.644919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.644919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.615704 (E_RNA) where: Base-Base interactions energy: -869.105 where: short stacking energy: -346.443 Base-Backbone interact. energy: 0.773 local terms energy: -373.283970 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -84.526 flat angles P-C4'-P energy: -60.058 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 4.971 (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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1191.185949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.185949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.753630 (E_RNA) where: Base-Base interactions energy: -859.162 where: short stacking energy: -332.875 Base-Backbone interact. energy: -2.566 local terms energy: -335.026217 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1612.222802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.222802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.829100 (E_RNA) where: Base-Base interactions energy: -1151.943 where: short stacking energy: -458.421 Base-Backbone interact. energy: -1.795 local terms energy: -459.091517 where: bonds (distance) C4'-P energy: -83.948 bonds (distance) P-C4' energy: -77.078 flat angles C4'-P-C4' energy: -102.268 flat angles P-C4'-P energy: -68.424 tors. eta vs tors. theta energy: -127.373 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1546.158696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.158696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.697961 (E_RNA) where: Base-Base interactions energy: -1104.072 where: short stacking energy: -455.703 Base-Backbone interact. energy: 1.716 local terms energy: -446.341697 where: bonds (distance) C4'-P energy: -77.477 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -96.775 flat angles P-C4'-P energy: -65.702 tors. eta vs tors. theta energy: -128.658 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1535.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.536782 (E_RNA) where: Base-Base interactions energy: -1087.037 where: short stacking energy: -444.620 Base-Backbone interact. energy: -1.866 local terms energy: -447.633442 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -87.144 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -61.821 tors. eta vs tors. theta energy: -130.512 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1503.300079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.300079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.254978 (E_RNA) where: Base-Base interactions energy: -1062.437 where: short stacking energy: -436.692 Base-Backbone interact. energy: -1.755 local terms energy: -444.062324 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -83.753 flat angles C4'-P-C4' energy: -90.849 flat angles P-C4'-P energy: -59.923 tors. eta vs tors. theta energy: -127.299 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1473.001828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.001828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.508539 (E_RNA) where: Base-Base interactions energy: -1075.737 where: short stacking energy: -446.589 Base-Backbone interact. energy: 0.673 local terms energy: -401.444791 where: bonds (distance) C4'-P energy: -70.782 bonds (distance) P-C4' energy: -74.270 flat angles C4'-P-C4' energy: -83.494 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -117.723 Dist. restrs. and SS energy: 3.507 (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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1414.506292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.506292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.579557 (E_RNA) where: Base-Base interactions energy: -1024.675 where: short stacking energy: -412.383 Base-Backbone interact. energy: -2.265 local terms energy: -402.639430 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -97.062 flat angles P-C4'-P energy: -55.968 tors. eta vs tors. theta energy: -112.068 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1381.717294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.717294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.356439 (E_RNA) where: Base-Base interactions energy: -996.118 where: short stacking energy: -398.953 Base-Backbone interact. energy: -1.534 local terms energy: -388.704217 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -105.323 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1313.085943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.085943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.626389 (E_RNA) where: Base-Base interactions energy: -930.864 where: short stacking energy: -372.908 Base-Backbone interact. energy: -2.126 local terms energy: -382.635785 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -103.068 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1247.513022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.513022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.290712 (E_RNA) where: Base-Base interactions energy: -900.737 where: short stacking energy: -377.488 Base-Backbone interact. energy: -1.473 local terms energy: -351.081004 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -64.393 flat angles C4'-P-C4' energy: -85.791 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -95.911 Dist. restrs. and SS energy: 5.778 (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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1231.318912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.318912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.897079 (E_RNA) where: Base-Base interactions energy: -891.665 where: short stacking energy: -353.898 Base-Backbone interact. energy: -0.547 local terms energy: -348.685167 where: bonds (distance) C4'-P energy: -67.212 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -79.086 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1621.123014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.123014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.967501 (E_RNA) where: Base-Base interactions energy: -1143.703 where: short stacking energy: -477.156 Base-Backbone interact. energy: -0.777 local terms energy: -477.487783 where: bonds (distance) C4'-P energy: -91.291 bonds (distance) P-C4' energy: -85.984 flat angles C4'-P-C4' energy: -99.902 flat angles P-C4'-P energy: -72.574 tors. eta vs tors. theta energy: -127.736 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: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1611.039252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.039252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.516890 (E_RNA) where: Base-Base interactions energy: -1153.291 where: short stacking energy: -455.449 Base-Backbone interact. energy: -2.277 local terms energy: -455.949333 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -91.153 flat angles C4'-P-C4' energy: -96.468 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -127.336 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: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1544.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.502031 (E_RNA) where: Base-Base interactions energy: -1111.763 where: short stacking energy: -447.272 Base-Backbone interact. energy: -1.059 local terms energy: -433.680382 where: bonds (distance) C4'-P energy: -80.628 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -93.930 flat angles P-C4'-P energy: -55.842 tors. eta vs tors. theta energy: -123.385 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1518.199111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.199111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.749205 (E_RNA) where: Base-Base interactions energy: -1083.535 where: short stacking energy: -439.374 Base-Backbone interact. energy: -2.759 local terms energy: -436.454438 where: bonds (distance) C4'-P energy: -82.530 bonds (distance) P-C4' energy: -81.355 flat angles C4'-P-C4' energy: -88.291 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -121.048 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1456.541311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.541311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.780203 (E_RNA) where: Base-Base interactions energy: -1054.358 where: short stacking energy: -422.313 Base-Backbone interact. energy: -1.939 local terms energy: -404.482991 where: bonds (distance) C4'-P energy: -73.442 bonds (distance) P-C4' energy: -78.761 flat angles C4'-P-C4' energy: -76.755 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -117.575 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1427.811812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.811812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.098875 (E_RNA) where: Base-Base interactions energy: -1010.734 where: short stacking energy: -414.474 Base-Backbone interact. energy: 1.867 local terms energy: -429.231829 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -87.408 flat angles C4'-P-C4' energy: -92.615 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -111.259 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1381.904971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.904971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.333826 (E_RNA) where: Base-Base interactions energy: -982.188 where: short stacking energy: -411.585 Base-Backbone interact. energy: -1.529 local terms energy: -403.616836 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -90.538 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -115.336 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1299.171728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.171728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.751125 (E_RNA) where: Base-Base interactions energy: -936.098 where: short stacking energy: -365.306 Base-Backbone interact. energy: -2.257 local terms energy: -362.396266 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -80.033 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: 1.579 (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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1235.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.793564 (E_RNA) where: Base-Base interactions energy: -892.172 where: short stacking energy: -348.171 Base-Backbone interact. energy: -2.172 local terms energy: -345.448924 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -74.739 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -94.096 Dist. restrs. and SS energy: 4.514 (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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1273.962453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.962453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.914140 (E_RNA) where: Base-Base interactions energy: -920.202 where: short stacking energy: -369.080 Base-Backbone interact. energy: -2.205 local terms energy: -361.507128 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -81.044 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -100.151 Dist. restrs. and SS energy: 9.952 (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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1624.498667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.498667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.611184 (E_RNA) where: Base-Base interactions energy: -1171.377 where: short stacking energy: -484.615 Base-Backbone interact. energy: -2.941 local terms energy: -451.293401 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -87.643 flat angles C4'-P-C4' energy: -95.129 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -136.379 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1599.085542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.085542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.660007 (E_RNA) where: Base-Base interactions energy: -1150.541 where: short stacking energy: -472.061 Base-Backbone interact. energy: -1.099 local terms energy: -449.019555 where: bonds (distance) C4'-P energy: -82.622 bonds (distance) P-C4' energy: -80.944 flat angles C4'-P-C4' energy: -92.858 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -133.849 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1540.889882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.889882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.224913 (E_RNA) where: Base-Base interactions energy: -1096.391 where: short stacking energy: -441.518 Base-Backbone interact. energy: -1.480 local terms energy: -444.354030 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -101.569 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -121.905 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: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1514.165191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.165191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.238978 (E_RNA) where: Base-Base interactions energy: -1097.377 where: short stacking energy: -429.416 Base-Backbone interact. energy: -1.343 local terms energy: -416.518555 where: bonds (distance) C4'-P energy: -79.409 bonds (distance) P-C4' energy: -78.083 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -56.772 tors. eta vs tors. theta energy: -120.125 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1485.133435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.133435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.101704 (E_RNA) where: Base-Base interactions energy: -1060.890 where: short stacking energy: -422.300 Base-Backbone interact. energy: 0.447 local terms energy: -426.659182 where: bonds (distance) C4'-P energy: -84.319 bonds (distance) P-C4' energy: -83.604 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -61.806 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1426.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.705800 (E_RNA) where: Base-Base interactions energy: -1033.888 where: short stacking energy: -401.578 Base-Backbone interact. energy: 0.608 local terms energy: -399.425946 where: bonds (distance) C4'-P energy: -71.334 bonds (distance) P-C4' energy: -75.457 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1341.199035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.199035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.916304 (E_RNA) where: Base-Base interactions energy: -975.010 where: short stacking energy: -391.175 Base-Backbone interact. energy: -4.695 local terms energy: -365.211340 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -99.654 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1329.516182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.516182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.875222 (E_RNA) where: Base-Base interactions energy: -961.228 where: short stacking energy: -379.121 Base-Backbone interact. energy: -3.118 local terms energy: -366.529120 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -102.961 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1267.644040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.644040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.003892 (E_RNA) where: Base-Base interactions energy: -915.593 where: short stacking energy: -367.558 Base-Backbone interact. energy: 1.692 local terms energy: -361.103259 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: 7.360 (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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1221.524142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.524142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.693852 (E_RNA) where: Base-Base interactions energy: -874.729 where: short stacking energy: -338.867 Base-Backbone interact. energy: 3.368 local terms energy: -352.332657 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -83.627 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -93.096 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1633.957835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.957835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.737311 (E_RNA) where: Base-Base interactions energy: -1163.984 where: short stacking energy: -465.315 Base-Backbone interact. energy: -0.109 local terms energy: -471.644561 where: bonds (distance) C4'-P energy: -89.665 bonds (distance) P-C4' energy: -86.142 flat angles C4'-P-C4' energy: -99.102 flat angles P-C4'-P energy: -66.236 tors. eta vs tors. theta energy: -130.498 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1578.899378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.899378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.956736 (E_RNA) where: Base-Base interactions energy: -1121.637 where: short stacking energy: -451.434 Base-Backbone interact. energy: -1.261 local terms energy: -457.058695 where: bonds (distance) C4'-P energy: -76.108 bonds (distance) P-C4' energy: -90.656 flat angles C4'-P-C4' energy: -95.975 flat angles P-C4'-P energy: -70.044 tors. eta vs tors. theta energy: -124.276 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1558.376011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.376011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.314679 (E_RNA) where: Base-Base interactions energy: -1108.752 where: short stacking energy: -438.482 Base-Backbone interact. energy: 0.629 local terms energy: -451.192013 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -85.822 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -67.859 tors. eta vs tors. theta energy: -122.916 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1495.393501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.393501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.637515 (E_RNA) where: Base-Base interactions energy: -1073.290 where: short stacking energy: -450.417 Base-Backbone interact. energy: 3.609 local terms energy: -426.955940 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -83.218 flat angles C4'-P-C4' energy: -98.022 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -124.559 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1492.518029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.518029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.232953 (E_RNA) where: Base-Base interactions energy: -1072.405 where: short stacking energy: -428.145 Base-Backbone interact. energy: -1.367 local terms energy: -419.460933 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -118.130 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1439.137884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.137884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.758253 (E_RNA) where: Base-Base interactions energy: -1033.383 where: short stacking energy: -415.685 Base-Backbone interact. energy: -2.353 local terms energy: -406.022068 where: bonds (distance) C4'-P energy: -72.153 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -86.533 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -113.553 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1346.509136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.301129 (E_RNA) where: Base-Base interactions energy: -963.244 where: short stacking energy: -372.482 Base-Backbone interact. energy: -1.044 local terms energy: -390.013597 where: bonds (distance) C4'-P energy: -78.526 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -98.882 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1340.420746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.420746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.579701 (E_RNA) where: Base-Base interactions energy: -956.140 where: short stacking energy: -357.827 Base-Backbone interact. energy: -1.234 local terms energy: -384.205752 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -88.226 flat angles P-C4'-P energy: -57.710 tors. eta vs tors. theta energy: -102.553 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1257.744074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.744074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.664618 (E_RNA) where: Base-Base interactions energy: -906.640 where: short stacking energy: -368.301 Base-Backbone interact. energy: -1.447 local terms energy: -355.577755 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -99.922 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1185.285055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.285055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.778825 (E_RNA) where: Base-Base interactions energy: -877.061 where: short stacking energy: -333.882 Base-Backbone interact. energy: -2.036 local terms energy: -316.681300 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -92.059 Dist. restrs. and SS energy: 10.494 (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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1608.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.368144 (E_RNA) where: Base-Base interactions energy: -1135.613 where: short stacking energy: -474.431 Base-Backbone interact. energy: -0.646 local terms energy: -473.109670 where: bonds (distance) C4'-P energy: -94.092 bonds (distance) P-C4' energy: -89.017 flat angles C4'-P-C4' energy: -90.482 flat angles P-C4'-P energy: -68.282 tors. eta vs tors. theta energy: -131.236 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1592.425279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.425279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.629569 (E_RNA) where: Base-Base interactions energy: -1152.699 where: short stacking energy: -452.019 Base-Backbone interact. energy: 1.181 local terms energy: -442.112222 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -75.209 flat angles C4'-P-C4' energy: -94.741 flat angles P-C4'-P energy: -66.014 tors. eta vs tors. theta energy: -130.312 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1545.950996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.950996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.104545 (E_RNA) where: Base-Base interactions energy: -1107.052 where: short stacking energy: -448.214 Base-Backbone interact. energy: 1.623 local terms energy: -443.675576 where: bonds (distance) C4'-P energy: -79.889 bonds (distance) P-C4' energy: -92.830 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -124.916 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1522.523983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.523983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.231595 (E_RNA) where: Base-Base interactions energy: -1066.771 where: short stacking energy: -432.426 Base-Backbone interact. energy: 0.635 local terms energy: -457.095120 where: bonds (distance) C4'-P energy: -80.627 bonds (distance) P-C4' energy: -84.725 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -70.960 tors. eta vs tors. theta energy: -124.791 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1455.228394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.228394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.302326 (E_RNA) where: Base-Base interactions energy: -1046.379 where: short stacking energy: -403.774 Base-Backbone interact. energy: 0.655 local terms energy: -411.578273 where: bonds (distance) C4'-P energy: -85.276 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1449.778518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.778518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.959229 (E_RNA) where: Base-Base interactions energy: -1057.706 where: short stacking energy: -426.973 Base-Backbone interact. energy: 0.276 local terms energy: -401.529259 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -89.330 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -121.635 Dist. restrs. and SS energy: 9.181 (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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1330.710557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.710557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.283573 (E_RNA) where: Base-Base interactions energy: -939.830 where: short stacking energy: -356.867 Base-Backbone interact. energy: -2.005 local terms energy: -389.449399 where: bonds (distance) C4'-P energy: -74.155 bonds (distance) P-C4' energy: -86.621 flat angles C4'-P-C4' energy: -84.708 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -94.151 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1283.756735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.756735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.576915 (E_RNA) where: Base-Base interactions energy: -921.770 where: short stacking energy: -368.389 Base-Backbone interact. energy: 3.288 local terms energy: -369.095104 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -86.074 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -91.869 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1211.709855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.709855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.049086 (E_RNA) where: Base-Base interactions energy: -867.366 where: short stacking energy: -328.216 Base-Backbone interact. energy: 1.591 local terms energy: -356.274417 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -93.624 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1208.432501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.432501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.853840 (E_RNA) where: Base-Base interactions energy: -888.668 where: short stacking energy: -347.070 Base-Backbone interact. energy: -1.008 local terms energy: -326.178335 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -88.150 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1593.754542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.754542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.591395 (E_RNA) where: Base-Base interactions energy: -1148.943 where: short stacking energy: -462.352 Base-Backbone interact. energy: -0.624 local terms energy: -445.024355 where: bonds (distance) C4'-P energy: -79.267 bonds (distance) P-C4' energy: -76.909 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: -128.189 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: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1584.614017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.614017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.189815 (E_RNA) where: Base-Base interactions energy: -1125.783 where: short stacking energy: -461.754 Base-Backbone interact. energy: -0.895 local terms energy: -458.512144 where: bonds (distance) C4'-P energy: -78.568 bonds (distance) P-C4' energy: -79.120 flat angles C4'-P-C4' energy: -98.881 flat angles P-C4'-P energy: -69.328 tors. eta vs tors. theta energy: -132.615 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1563.845487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.845487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.942583 (E_RNA) where: Base-Base interactions energy: -1117.368 where: short stacking energy: -459.411 Base-Backbone interact. energy: -0.727 local terms energy: -446.847053 where: bonds (distance) C4'-P energy: -79.500 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -66.788 tors. eta vs tors. theta energy: -127.616 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: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1533.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.777868 (E_RNA) where: Base-Base interactions energy: -1097.390 where: short stacking energy: -444.145 Base-Backbone interact. energy: -1.465 local terms energy: -435.923162 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -130.721 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1439.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.406565 (E_RNA) where: Base-Base interactions energy: -1037.714 where: short stacking energy: -394.133 Base-Backbone interact. energy: 3.848 local terms energy: -407.540933 where: bonds (distance) C4'-P energy: -66.672 bonds (distance) P-C4' energy: -87.988 flat angles C4'-P-C4' energy: -84.796 flat angles P-C4'-P energy: -61.683 tors. eta vs tors. theta energy: -106.402 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1455.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.359764 (E_RNA) where: Base-Base interactions energy: -1056.179 where: short stacking energy: -414.426 Base-Backbone interact. energy: -0.344 local terms energy: -408.836505 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -116.807 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1392.968666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.968666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.078168 (E_RNA) where: Base-Base interactions energy: -1020.210 where: short stacking energy: -404.198 Base-Backbone interact. energy: -2.412 local terms energy: -375.456991 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -80.951 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1313.622629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.622629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.064262 (E_RNA) where: Base-Base interactions energy: -956.865 where: short stacking energy: -371.151 Base-Backbone interact. energy: -1.122 local terms energy: -363.076589 where: bonds (distance) C4'-P energy: -75.107 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1246.959955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.959955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.409226 (E_RNA) where: Base-Base interactions energy: -904.724 where: short stacking energy: -354.461 Base-Backbone interact. energy: -0.530 local terms energy: -343.155798 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -84.978 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1214.838947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.838947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.389429 (E_RNA) where: Base-Base interactions energy: -884.019 where: short stacking energy: -357.877 Base-Backbone interact. energy: -1.584 local terms energy: -340.786299 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: 11.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1606.957925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.957925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.857469 (E_RNA) where: Base-Base interactions energy: -1139.386 where: short stacking energy: -458.089 Base-Backbone interact. energy: 0.828 local terms energy: -470.299189 where: bonds (distance) C4'-P energy: -82.233 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -100.179 flat angles P-C4'-P energy: -72.903 tors. eta vs tors. theta energy: -128.012 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1593.757043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.757043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.543477 (E_RNA) where: Base-Base interactions energy: -1126.443 where: short stacking energy: -437.622 Base-Backbone interact. energy: -0.969 local terms energy: -467.131075 where: bonds (distance) C4'-P energy: -87.773 bonds (distance) P-C4' energy: -76.821 flat angles C4'-P-C4' energy: -98.325 flat angles P-C4'-P energy: -75.137 tors. eta vs tors. theta energy: -129.075 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1547.042105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.042105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.341391 (E_RNA) where: Base-Base interactions energy: -1114.094 where: short stacking energy: -445.836 Base-Backbone interact. energy: 2.539 local terms energy: -436.786346 where: bonds (distance) C4'-P energy: -74.456 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -128.065 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1528.189502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.189502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.819660 (E_RNA) where: Base-Base interactions energy: -1082.146 where: short stacking energy: -441.219 Base-Backbone interact. energy: -2.797 local terms energy: -443.876637 where: bonds (distance) C4'-P energy: -77.821 bonds (distance) P-C4' energy: -81.914 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -64.664 tors. eta vs tors. theta energy: -129.106 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1481.450671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.450671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.027703 (E_RNA) where: Base-Base interactions energy: -1064.061 where: short stacking energy: -409.491 Base-Backbone interact. energy: -0.985 local terms energy: -417.981740 where: bonds (distance) C4'-P energy: -66.351 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -94.857 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -118.282 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1399.207402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.207402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.022277 (E_RNA) where: Base-Base interactions energy: -1032.869 where: short stacking energy: -411.279 Base-Backbone interact. energy: 0.121 local terms energy: -376.274571 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -93.424 flat angles P-C4'-P energy: -57.369 tors. eta vs tors. theta energy: -107.313 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1410.525765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.525765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.447623 (E_RNA) where: Base-Base interactions energy: -1018.063 where: short stacking energy: -419.093 Base-Backbone interact. energy: -0.301 local terms energy: -394.083342 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -83.384 flat angles P-C4'-P energy: -66.855 tors. eta vs tors. theta energy: -112.077 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. 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: -1297.972545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.830555 (E_RNA) where: Base-Base interactions energy: -943.923 where: short stacking energy: -357.502 Base-Backbone interact. energy: -1.689 local terms energy: -360.218238 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -101.439 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. 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: -1272.058918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.058918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.234939 (E_RNA) where: Base-Base interactions energy: -935.827 where: short stacking energy: -367.086 Base-Backbone interact. energy: 4.171 local terms energy: -341.579736 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -80.923 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -84.236 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1198.026992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.026992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.881132 (E_RNA) where: Base-Base interactions energy: -841.145 where: short stacking energy: -324.207 Base-Backbone interact. energy: -0.448 local terms energy: -359.288783 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -95.052 Dist. restrs. and SS energy: 2.854 (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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1613.020735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.020735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.149490 (E_RNA) where: Base-Base interactions energy: -1134.839 where: short stacking energy: -470.535 Base-Backbone interact. energy: -1.156 local terms energy: -478.154810 where: bonds (distance) C4'-P energy: -79.787 bonds (distance) P-C4' energy: -92.049 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -77.922 tors. eta vs tors. theta energy: -129.824 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1600.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.392669 (E_RNA) where: Base-Base interactions energy: -1135.733 where: short stacking energy: -450.480 Base-Backbone interact. energy: -1.499 local terms energy: -464.159983 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -94.093 flat angles C4'-P-C4' energy: -96.362 flat angles P-C4'-P energy: -58.914 tors. eta vs tors. theta energy: -133.503 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1544.486787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.486787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.416806 (E_RNA) where: Base-Base interactions energy: -1090.914 where: short stacking energy: -447.369 Base-Backbone interact. energy: -1.863 local terms energy: -452.639358 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -95.934 flat angles P-C4'-P energy: -66.077 tors. eta vs tors. theta energy: -127.254 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1518.719947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.719947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.160349 (E_RNA) where: Base-Base interactions energy: -1118.895 where: short stacking energy: -426.615 Base-Backbone interact. energy: -0.401 local terms energy: -405.864710 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -59.019 tors. eta vs tors. theta energy: -112.881 Dist. restrs. and SS energy: 6.440 (S_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: 245 Temperature: 1.100000 Total energy: -1488.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.534450 (E_RNA) where: Base-Base interactions energy: -1066.518 where: short stacking energy: -422.881 Base-Backbone interact. energy: 1.609 local terms energy: -425.626054 where: bonds (distance) C4'-P energy: -66.959 bonds (distance) P-C4' energy: -81.643 flat angles C4'-P-C4' energy: -90.609 flat angles P-C4'-P energy: -63.613 tors. eta vs tors. theta energy: -122.802 Dist. restrs. and SS energy: 1.829 (S_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: 245 Temperature: 1.150000 Total energy: -1438.774721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.774721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.883126 (E_RNA) where: Base-Base interactions energy: -1030.603 where: short stacking energy: -410.358 Base-Backbone interact. energy: -2.376 local terms energy: -406.904909 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -119.666 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1400.158332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.158332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.798980 (E_RNA) where: Base-Base interactions energy: -1020.236 where: short stacking energy: -422.778 Base-Backbone interact. energy: -0.819 local terms energy: -380.744502 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -86.410 flat angles P-C4'-P energy: -61.176 tors. eta vs tors. theta energy: -108.667 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1290.641246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.641246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.980458 (E_RNA) where: Base-Base interactions energy: -933.230 where: short stacking energy: -372.481 Base-Backbone interact. energy: -4.661 local terms energy: -354.088528 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -77.993 flat angles C4'-P-C4' energy: -80.385 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -96.441 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1261.147356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.147356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.786952 (E_RNA) where: Base-Base interactions energy: -909.290 where: short stacking energy: -357.300 Base-Backbone interact. energy: 1.903 local terms energy: -357.399949 where: bonds (distance) C4'-P energy: -70.073 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -80.500 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -95.771 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1199.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.190747 (E_RNA) where: Base-Base interactions energy: -886.944 where: short stacking energy: -332.544 Base-Backbone interact. energy: 2.191 local terms energy: -316.438296 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -81.109 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1623.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.649671 (E_RNA) where: Base-Base interactions energy: -1168.694 where: short stacking energy: -484.979 Base-Backbone interact. energy: -0.628 local terms energy: -459.328135 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -102.685 flat angles P-C4'-P energy: -70.603 tors. eta vs tors. theta energy: -133.135 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1600.670395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.670395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.920848 (E_RNA) where: Base-Base interactions energy: -1139.278 where: short stacking energy: -459.370 Base-Backbone interact. energy: -1.727 local terms energy: -460.915962 where: bonds (distance) C4'-P energy: -74.543 bonds (distance) P-C4' energy: -82.648 flat angles C4'-P-C4' energy: -99.495 flat angles P-C4'-P energy: -64.834 tors. eta vs tors. theta energy: -139.396 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1540.524915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.524915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.342734 (E_RNA) where: Base-Base interactions energy: -1099.893 where: short stacking energy: -450.415 Base-Backbone interact. energy: -1.912 local terms energy: -440.537288 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -92.979 flat angles P-C4'-P energy: -63.676 tors. eta vs tors. theta energy: -126.185 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1498.839325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.540919 (E_RNA) where: Base-Base interactions energy: -1076.266 where: short stacking energy: -402.327 Base-Backbone interact. energy: -0.847 local terms energy: -424.428211 where: bonds (distance) C4'-P energy: -76.567 bonds (distance) P-C4' energy: -82.796 flat angles C4'-P-C4' energy: -87.990 flat angles P-C4'-P energy: -63.050 tors. eta vs tors. theta energy: -114.025 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1451.032031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.032031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.418846 (E_RNA) where: Base-Base interactions energy: -1035.542 where: short stacking energy: -407.493 Base-Backbone interact. energy: -1.076 local terms energy: -415.801107 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -97.361 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -116.776 Dist. restrs. and SS energy: 1.387 (S_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: 246 Temperature: 1.150000 Total energy: -1407.534042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.534042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.879180 (E_RNA) where: Base-Base interactions energy: -997.016 where: short stacking energy: -416.589 Base-Backbone interact. energy: 1.114 local terms energy: -413.977668 where: bonds (distance) C4'-P energy: -76.025 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -89.808 flat angles P-C4'-P energy: -65.713 tors. eta vs tors. theta energy: -106.376 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1385.679187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.679187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.594189 (E_RNA) where: Base-Base interactions energy: -992.962 where: short stacking energy: -387.625 Base-Backbone interact. energy: -0.835 local terms energy: -393.798001 where: bonds (distance) C4'-P energy: -71.110 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -112.177 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1340.859195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.859195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.170417 (E_RNA) where: Base-Base interactions energy: -963.082 where: short stacking energy: -398.873 Base-Backbone interact. energy: -3.376 local terms energy: -381.712695 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -83.283 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1277.891840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.891840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.180647 (E_RNA) where: Base-Base interactions energy: -921.684 where: short stacking energy: -371.882 Base-Backbone interact. energy: 1.873 local terms energy: -360.368933 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -102.285 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1214.694004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.694004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.190565 (E_RNA) where: Base-Base interactions energy: -883.885 where: short stacking energy: -349.614 Base-Backbone interact. energy: -0.489 local terms energy: -335.816238 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -82.382 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -87.248 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1610.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.642638 (E_RNA) where: Base-Base interactions energy: -1141.450 where: short stacking energy: -462.195 Base-Backbone interact. energy: -1.245 local terms energy: -469.947525 where: bonds (distance) C4'-P energy: -83.612 bonds (distance) P-C4' energy: -84.503 flat angles C4'-P-C4' energy: -102.150 flat angles P-C4'-P energy: -67.311 tors. eta vs tors. theta energy: -132.372 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1586.938026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.938026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.406187 (E_RNA) where: Base-Base interactions energy: -1133.003 where: short stacking energy: -440.920 Base-Backbone interact. energy: -1.433 local terms energy: -454.969974 where: bonds (distance) C4'-P energy: -84.533 bonds (distance) P-C4' energy: -78.652 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -130.299 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1557.665819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.665819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.848886 (E_RNA) where: Base-Base interactions energy: -1109.125 where: short stacking energy: -456.034 Base-Backbone interact. energy: -1.128 local terms energy: -451.595875 where: bonds (distance) C4'-P energy: -80.465 bonds (distance) P-C4' energy: -82.066 flat angles C4'-P-C4' energy: -95.252 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -130.185 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1497.626270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.626270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.747479 (E_RNA) where: Base-Base interactions energy: -1076.030 where: short stacking energy: -439.726 Base-Backbone interact. energy: -1.034 local terms energy: -422.682730 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -81.943 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -128.469 Dist. restrs. and SS energy: 2.121 (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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1494.694998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.694998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.721141 (E_RNA) where: Base-Base interactions energy: -1090.587 where: short stacking energy: -419.659 Base-Backbone interact. energy: -0.246 local terms energy: -406.888434 where: bonds (distance) C4'-P energy: -83.073 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -84.760 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -113.176 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1452.830474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.830474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.885075 (E_RNA) where: Base-Base interactions energy: -1041.205 where: short stacking energy: -423.237 Base-Backbone interact. energy: -2.624 local terms energy: -412.056983 where: bonds (distance) C4'-P energy: -78.956 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -94.187 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -116.845 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1370.425292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.425292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.370789 (E_RNA) where: Base-Base interactions energy: -1011.415 where: short stacking energy: -407.396 Base-Backbone interact. energy: -2.116 local terms energy: -361.840420 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -109.221 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1331.291672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.291672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.704753 (E_RNA) where: Base-Base interactions energy: -955.767 where: short stacking energy: -375.257 Base-Backbone interact. energy: -1.001 local terms energy: -378.936556 where: bonds (distance) C4'-P energy: -78.595 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -107.471 Dist. restrs. and SS energy: 4.413 (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: 247 Temperature: 1.300000 Total energy: -1266.601261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.601261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.005329 (E_RNA) where: Base-Base interactions energy: -921.514 where: short stacking energy: -348.078 Base-Backbone interact. energy: -3.292 local terms energy: -347.199683 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -51.619 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1229.797028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.797028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.105753 (E_RNA) where: Base-Base interactions energy: -867.892 where: short stacking energy: -335.718 Base-Backbone interact. energy: -0.831 local terms energy: -366.382403 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -85.036 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1617.473569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.473569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.657771 (E_RNA) where: Base-Base interactions energy: -1155.140 where: short stacking energy: -473.903 Base-Backbone interact. energy: 4.288 local terms energy: -468.805670 where: bonds (distance) C4'-P energy: -83.127 bonds (distance) P-C4' energy: -87.841 flat angles C4'-P-C4' energy: -92.989 flat angles P-C4'-P energy: -73.263 tors. eta vs tors. theta energy: -131.586 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1614.349447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.349447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.805728 (E_RNA) where: Base-Base interactions energy: -1152.167 where: short stacking energy: -454.073 Base-Backbone interact. energy: -3.572 local terms energy: -460.066187 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -81.074 flat angles C4'-P-C4' energy: -95.745 flat angles P-C4'-P energy: -69.754 tors. eta vs tors. theta energy: -127.745 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1546.481659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.481659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.731985 (E_RNA) where: Base-Base interactions energy: -1110.701 where: short stacking energy: -459.984 Base-Backbone interact. energy: 1.141 local terms energy: -444.171325 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -82.806 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -68.547 tors. eta vs tors. theta energy: -123.968 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1495.699439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.699439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.260077 (E_RNA) where: Base-Base interactions energy: -1099.755 where: short stacking energy: -466.371 Base-Backbone interact. energy: 4.375 local terms energy: -408.880416 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -119.268 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1472.637024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.637024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.999302 (E_RNA) where: Base-Base interactions energy: -1045.494 where: short stacking energy: -421.077 Base-Backbone interact. energy: -3.202 local terms energy: -425.303188 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -79.164 flat angles C4'-P-C4' energy: -95.968 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -126.267 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1438.678558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.678558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.962791 (E_RNA) where: Base-Base interactions energy: -1060.406 where: short stacking energy: -416.681 Base-Backbone interact. energy: -1.796 local terms energy: -386.761342 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -99.195 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -114.217 Dist. restrs. and SS energy: 10.284 (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: 248 Temperature: 1.200000 Total energy: -1371.890451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.890451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.603606 (E_RNA) where: Base-Base interactions energy: -975.387 where: short stacking energy: -398.010 Base-Backbone interact. energy: -2.322 local terms energy: -401.894689 where: bonds (distance) C4'-P energy: -62.534 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -87.786 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -114.506 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1347.661913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.661913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.342656 (E_RNA) where: Base-Base interactions energy: -958.547 where: short stacking energy: -394.800 Base-Backbone interact. energy: 1.101 local terms energy: -395.897109 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -77.349 flat angles C4'-P-C4' energy: -83.754 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -113.772 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1270.798283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.798283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.552480 (E_RNA) where: Base-Base interactions energy: -938.074 where: short stacking energy: -359.404 Base-Backbone interact. energy: -1.572 local terms energy: -334.906938 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -89.346 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1245.161177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.161177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.892961 (E_RNA) where: Base-Base interactions energy: -908.366 where: short stacking energy: -363.807 Base-Backbone interact. energy: 0.320 local terms energy: -344.846029 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -97.593 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1605.754831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.754831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.644512 (E_RNA) where: Base-Base interactions energy: -1146.270 where: short stacking energy: -456.528 Base-Backbone interact. energy: -2.936 local terms energy: -457.438430 where: bonds (distance) C4'-P energy: -89.400 bonds (distance) P-C4' energy: -76.398 flat angles C4'-P-C4' energy: -95.694 flat angles P-C4'-P energy: -63.283 tors. eta vs tors. theta energy: -132.665 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1562.589132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.589132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.913216 (E_RNA) where: Base-Base interactions energy: -1114.957 where: short stacking energy: -447.933 Base-Backbone interact. energy: -2.226 local terms energy: -446.730404 where: bonds (distance) C4'-P energy: -86.052 bonds (distance) P-C4' energy: -80.523 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -68.922 tors. eta vs tors. theta energy: -119.865 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1565.687734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.687734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.310043 (E_RNA) where: Base-Base interactions energy: -1130.643 where: short stacking energy: -446.037 Base-Backbone interact. energy: -1.365 local terms energy: -434.302166 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -84.252 flat angles C4'-P-C4' energy: -85.145 flat angles P-C4'-P energy: -70.769 tors. eta vs tors. theta energy: -120.932 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1480.632065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.632065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.846486 (E_RNA) where: Base-Base interactions energy: -1056.759 where: short stacking energy: -423.249 Base-Backbone interact. energy: -1.282 local terms energy: -426.805956 where: bonds (distance) C4'-P energy: -80.850 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -95.424 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -116.432 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1451.393273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.393273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.354006 (E_RNA) where: Base-Base interactions energy: -1031.366 where: short stacking energy: -405.717 Base-Backbone interact. energy: 0.016 local terms energy: -421.004385 where: bonds (distance) C4'-P energy: -78.591 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -87.443 flat angles P-C4'-P energy: -65.737 tors. eta vs tors. theta energy: -118.601 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1417.378661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.378661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.286019 (E_RNA) where: Base-Base interactions energy: -1026.026 where: short stacking energy: -422.617 Base-Backbone interact. energy: -0.430 local terms energy: -392.829879 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -83.551 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -122.209 Dist. restrs. and SS energy: 1.907 (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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1372.572942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.572942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.056202 (E_RNA) where: Base-Base interactions energy: -989.102 where: short stacking energy: -404.607 Base-Backbone interact. energy: -1.219 local terms energy: -385.735619 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -85.082 flat angles P-C4'-P energy: -65.186 tors. eta vs tors. theta energy: -103.462 Dist. restrs. and SS energy: 3.483 (S_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: 249 Temperature: 1.250000 Total energy: -1344.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.490201 (E_RNA) where: Base-Base interactions energy: -962.837 where: short stacking energy: -402.295 Base-Backbone interact. energy: -0.642 local terms energy: -384.010495 where: bonds (distance) C4'-P energy: -72.952 bonds (distance) P-C4' energy: -70.849 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -109.977 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1288.322015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.322015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.879479 (E_RNA) where: Base-Base interactions energy: -951.727 where: short stacking energy: -364.265 Base-Backbone interact. energy: 4.521 local terms energy: -346.673680 where: bonds (distance) C4'-P energy: -65.477 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -100.607 Dist. restrs. and SS energy: 5.557 (S_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: 249 Temperature: 1.350000 Total energy: -1201.039656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.039656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.510756 (E_RNA) where: Base-Base interactions energy: -849.625 where: short stacking energy: -347.637 Base-Backbone interact. energy: -0.748 local terms energy: -353.137525 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -82.795 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -96.290 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1587.664700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.664700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.282857 (E_RNA) where: Base-Base interactions energy: -1142.420 where: short stacking energy: -465.805 Base-Backbone interact. energy: -2.119 local terms energy: -443.744659 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -85.978 flat angles C4'-P-C4' energy: -94.272 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -122.243 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1582.553210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.553210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.136883 (E_RNA) where: Base-Base interactions energy: -1133.293 where: short stacking energy: -454.923 Base-Backbone interact. energy: -1.779 local terms energy: -448.065374 where: bonds (distance) C4'-P energy: -76.668 bonds (distance) P-C4' energy: -87.319 flat angles C4'-P-C4' energy: -97.781 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -121.047 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1566.029510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.029510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.189021 (E_RNA) where: Base-Base interactions energy: -1118.350 where: short stacking energy: -442.855 Base-Backbone interact. energy: -3.675 local terms energy: -445.164167 where: bonds (distance) C4'-P energy: -78.969 bonds (distance) P-C4' energy: -87.536 flat angles C4'-P-C4' energy: -88.509 flat angles P-C4'-P energy: -67.656 tors. eta vs tors. theta energy: -122.494 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1521.128950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.128950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.555555 (E_RNA) where: Base-Base interactions energy: -1080.500 where: short stacking energy: -447.309 Base-Backbone interact. energy: -0.777 local terms energy: -448.278688 where: bonds (distance) C4'-P energy: -85.978 bonds (distance) P-C4' energy: -88.290 flat angles C4'-P-C4' energy: -91.617 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -125.905 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1419.177431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.177431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.368783 (E_RNA) where: Base-Base interactions energy: -1021.221 where: short stacking energy: -418.783 Base-Backbone interact. energy: 1.341 local terms energy: -400.488316 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -89.648 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -111.324 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1428.897309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.897309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.526515 (E_RNA) where: Base-Base interactions energy: -1009.582 where: short stacking energy: -403.980 Base-Backbone interact. energy: -2.096 local terms energy: -418.848540 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -103.441 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -117.448 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1385.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.829482 (E_RNA) where: Base-Base interactions energy: -1029.267 where: short stacking energy: -412.163 Base-Backbone interact. energy: -0.541 local terms energy: -363.021862 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -88.385 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -105.564 Dist. restrs. and SS energy: 7.418 (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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1312.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.262354 (E_RNA) where: Base-Base interactions energy: -943.835 where: short stacking energy: -380.640 Base-Backbone interact. energy: -0.518 local terms energy: -372.909733 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -93.926 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -102.645 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1274.565244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.865355 (E_RNA) where: Base-Base interactions energy: -930.935 where: short stacking energy: -363.738 Base-Backbone interact. energy: 1.011 local terms energy: -350.941866 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -97.510 Dist. restrs. and SS energy: 6.300 (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: 250 Temperature: 1.350000 Total energy: -1247.296830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.296830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.210980 (E_RNA) where: Base-Base interactions energy: -909.590 where: short stacking energy: -358.212 Base-Backbone interact. energy: 3.445 local terms energy: -347.065558 where: bonds (distance) C4'-P energy: -74.789 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -98.863 Dist. restrs. and SS energy: 5.914 (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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1573.893602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.893602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.477053 (E_RNA) where: Base-Base interactions energy: -1126.992 where: short stacking energy: -462.779 Base-Backbone interact. energy: -1.642 local terms energy: -446.842389 where: bonds (distance) C4'-P energy: -78.340 bonds (distance) P-C4' energy: -78.991 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: -134.153 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1577.243711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.239581 (E_RNA) where: Base-Base interactions energy: -1130.091 where: short stacking energy: -454.229 Base-Backbone interact. energy: 0.396 local terms energy: -448.544296 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -88.826 flat angles C4'-P-C4' energy: -94.521 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1547.296153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.296153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.194008 (E_RNA) where: Base-Base interactions energy: -1100.164 where: short stacking energy: -432.211 Base-Backbone interact. energy: -1.922 local terms energy: -446.108108 where: bonds (distance) C4'-P energy: -82.540 bonds (distance) P-C4' energy: -79.987 flat angles C4'-P-C4' energy: -89.688 flat angles P-C4'-P energy: -69.714 tors. eta vs tors. theta energy: -124.180 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1493.348433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.735991 (E_RNA) where: Base-Base interactions energy: -1059.250 where: short stacking energy: -434.480 Base-Backbone interact. energy: -1.001 local terms energy: -434.484132 where: bonds (distance) C4'-P energy: -73.368 bonds (distance) P-C4' energy: -84.050 flat angles C4'-P-C4' energy: -90.253 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -128.017 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1425.990443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.990443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.655540 (E_RNA) where: Base-Base interactions energy: -1002.645 where: short stacking energy: -394.798 Base-Backbone interact. energy: 2.150 local terms energy: -429.160749 where: bonds (distance) C4'-P energy: -77.014 bonds (distance) P-C4' energy: -83.237 flat angles C4'-P-C4' energy: -94.373 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -110.288 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1426.915093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.149374 (E_RNA) where: Base-Base interactions energy: -1033.678 where: short stacking energy: -421.192 Base-Backbone interact. energy: -1.610 local terms energy: -392.861551 where: bonds (distance) C4'-P energy: -73.849 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -114.152 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1349.016539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.016539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.689747 (E_RNA) where: Base-Base interactions energy: -978.824 where: short stacking energy: -393.691 Base-Backbone interact. energy: 1.739 local terms energy: -381.604331 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -96.467 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1336.856672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.856672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.681741 (E_RNA) where: Base-Base interactions energy: -932.983 where: short stacking energy: -375.647 Base-Backbone interact. energy: 1.148 local terms energy: -406.846446 where: bonds (distance) C4'-P energy: -72.010 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -86.375 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -113.721 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1259.866612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.176993 (E_RNA) where: Base-Base interactions energy: -914.295 where: short stacking energy: -381.219 Base-Backbone interact. energy: -0.912 local terms energy: -347.970384 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -100.561 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1202.334852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.334852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.220087 (E_RNA) where: Base-Base interactions energy: -854.768 where: short stacking energy: -329.118 Base-Backbone interact. energy: -0.437 local terms energy: -358.014314 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: 10.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1624.099046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.099046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.945033 (E_RNA) where: Base-Base interactions energy: -1169.861 where: short stacking energy: -458.442 Base-Backbone interact. energy: 3.679 local terms energy: -458.762443 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -85.792 flat angles C4'-P-C4' energy: -101.185 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -125.439 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: 252 Temperature: 0.950000 Total energy: -1581.309564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.309564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.954764 (E_RNA) where: Base-Base interactions energy: -1119.254 where: short stacking energy: -460.391 Base-Backbone interact. energy: -2.231 local terms energy: -460.470144 where: bonds (distance) C4'-P energy: -84.515 bonds (distance) P-C4' energy: -94.845 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: -128.519 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1560.063914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.063914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.123582 (E_RNA) where: Base-Base interactions energy: -1098.740 where: short stacking energy: -444.695 Base-Backbone interact. energy: -2.073 local terms energy: -460.311188 where: bonds (distance) C4'-P energy: -90.569 bonds (distance) P-C4' energy: -84.033 flat angles C4'-P-C4' energy: -101.000 flat angles P-C4'-P energy: -56.188 tors. eta vs tors. theta energy: -128.522 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1509.567557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.567557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.264473 (E_RNA) where: Base-Base interactions energy: -1077.465 where: short stacking energy: -449.433 Base-Backbone interact. energy: -1.386 local terms energy: -435.413408 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -80.786 flat angles C4'-P-C4' energy: -91.559 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -124.582 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1454.269802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.269802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.665047 (E_RNA) where: Base-Base interactions energy: -1031.736 where: short stacking energy: -424.277 Base-Backbone interact. energy: -1.515 local terms energy: -425.413207 where: bonds (distance) C4'-P energy: -83.927 bonds (distance) P-C4' energy: -67.950 flat angles C4'-P-C4' energy: -90.700 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -120.718 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1439.544393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.432599 (E_RNA) where: Base-Base interactions energy: -1062.671 where: short stacking energy: -420.314 Base-Backbone interact. energy: -2.310 local terms energy: -375.451128 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -89.694 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -117.143 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1377.921241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.921241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.060926 (E_RNA) where: Base-Base interactions energy: -982.404 where: short stacking energy: -392.593 Base-Backbone interact. energy: 0.472 local terms energy: -406.128505 where: bonds (distance) C4'-P energy: -77.114 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -82.047 flat angles P-C4'-P energy: -61.707 tors. eta vs tors. theta energy: -113.929 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1341.748099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.748099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.130823 (E_RNA) where: Base-Base interactions energy: -969.595 where: short stacking energy: -398.349 Base-Backbone interact. energy: -2.702 local terms energy: -371.833595 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -105.320 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1251.013903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.013903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.969662 (E_RNA) where: Base-Base interactions energy: -898.537 where: short stacking energy: -367.204 Base-Backbone interact. energy: -1.430 local terms energy: -353.002859 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -73.374 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -92.018 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1166.529192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.529192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.991063 (E_RNA) where: Base-Base interactions energy: -851.805 where: short stacking energy: -335.366 Base-Backbone interact. energy: -3.413 local terms energy: -317.773453 where: bonds (distance) C4'-P energy: -64.782 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1615.465040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.465040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.563453 (E_RNA) where: Base-Base interactions energy: -1151.710 where: short stacking energy: -456.397 Base-Backbone interact. energy: -1.926 local terms energy: -462.927578 where: bonds (distance) C4'-P energy: -79.613 bonds (distance) P-C4' energy: -94.040 flat angles C4'-P-C4' energy: -102.386 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -126.125 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1567.392369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.392369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.762557 (E_RNA) where: Base-Base interactions energy: -1111.669 where: short stacking energy: -463.513 Base-Backbone interact. energy: -0.922 local terms energy: -456.171082 where: bonds (distance) C4'-P energy: -83.122 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -99.414 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -138.569 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1542.788376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.788376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.742749 (E_RNA) where: Base-Base interactions energy: -1105.891 where: short stacking energy: -450.493 Base-Backbone interact. energy: -2.484 local terms energy: -438.367552 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -77.163 flat angles C4'-P-C4' energy: -95.177 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -127.642 Dist. restrs. and SS energy: 3.954 (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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1512.704410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.704410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.777401 (E_RNA) where: Base-Base interactions energy: -1075.592 where: short stacking energy: -444.139 Base-Backbone interact. energy: -0.912 local terms energy: -441.272913 where: bonds (distance) C4'-P energy: -70.890 bonds (distance) P-C4' energy: -89.098 flat angles C4'-P-C4' energy: -100.733 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -123.299 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1449.380775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.380775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.567796 (E_RNA) where: Base-Base interactions energy: -1030.573 where: short stacking energy: -421.887 Base-Backbone interact. energy: 0.287 local terms energy: -420.281065 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -88.257 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -65.493 tors. eta vs tors. theta energy: -114.502 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1443.270792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.270792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.201176 (E_RNA) where: Base-Base interactions energy: -1043.709 where: short stacking energy: -421.243 Base-Backbone interact. energy: -0.890 local terms energy: -400.602866 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -91.909 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -112.516 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1358.098620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.098620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.861488 (E_RNA) where: Base-Base interactions energy: -979.593 where: short stacking energy: -395.691 Base-Backbone interact. energy: -1.207 local terms energy: -384.061690 where: bonds (distance) C4'-P energy: -76.961 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -83.162 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 6.763 (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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1282.636361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.636361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.416834 (E_RNA) where: Base-Base interactions energy: -925.656 where: short stacking energy: -377.778 Base-Backbone interact. energy: -0.409 local terms energy: -360.352338 where: bonds (distance) C4'-P energy: -78.170 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -104.668 Dist. restrs. and SS energy: 3.780 (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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1286.027631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.041871 (E_RNA) where: Base-Base interactions energy: -930.063 where: short stacking energy: -387.915 Base-Backbone interact. energy: -0.544 local terms energy: -368.434538 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -114.272 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1177.996599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.996599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.597258 (E_RNA) where: Base-Base interactions energy: -885.814 where: short stacking energy: -345.169 Base-Backbone interact. energy: -1.350 local terms energy: -299.433723 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -77.778 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1621.198661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.198661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.919972 (E_RNA) where: Base-Base interactions energy: -1134.311 where: short stacking energy: -467.794 Base-Backbone interact. energy: -0.740 local terms energy: -486.869116 where: bonds (distance) C4'-P energy: -87.812 bonds (distance) P-C4' energy: -102.741 flat angles C4'-P-C4' energy: -100.523 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -130.636 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1581.069434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.069434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.445748 (E_RNA) where: Base-Base interactions energy: -1120.869 where: short stacking energy: -451.928 Base-Backbone interact. energy: -1.596 local terms energy: -458.981279 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -86.636 flat angles C4'-P-C4' energy: -95.300 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -125.951 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1558.395156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.395156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.350281 (E_RNA) where: Base-Base interactions energy: -1106.848 where: short stacking energy: -444.279 Base-Backbone interact. energy: -2.373 local terms energy: -450.129988 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -92.300 flat angles C4'-P-C4' energy: -88.503 flat angles P-C4'-P energy: -65.755 tors. eta vs tors. theta energy: -132.735 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1506.113885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.113885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.780728 (E_RNA) where: Base-Base interactions energy: -1096.216 where: short stacking energy: -430.923 Base-Backbone interact. energy: -0.741 local terms energy: -410.823390 where: bonds (distance) C4'-P energy: -72.142 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -78.609 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -124.242 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1463.764704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.764704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.403561 (E_RNA) where: Base-Base interactions energy: -1038.126 where: short stacking energy: -444.514 Base-Backbone interact. energy: -2.449 local terms energy: -426.828168 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -83.092 flat angles C4'-P-C4' energy: -89.660 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -128.531 Dist. restrs. and SS energy: 3.639 (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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1422.805358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.805358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.339247 (E_RNA) where: Base-Base interactions energy: -1048.559 where: short stacking energy: -423.539 Base-Backbone interact. energy: 0.326 local terms energy: -376.106003 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -88.206 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1365.295460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.295460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.521728 (E_RNA) where: Base-Base interactions energy: -994.608 where: short stacking energy: -402.526 Base-Backbone interact. energy: -3.977 local terms energy: -377.936332 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -111.775 Dist. restrs. and SS energy: 11.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1296.267570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.267570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.000241 (E_RNA) where: Base-Base interactions energy: -935.290 where: short stacking energy: -373.424 Base-Backbone interact. energy: -1.940 local terms energy: -365.769974 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -98.732 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1304.662813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.662813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.189269 (E_RNA) where: Base-Base interactions energy: -966.344 where: short stacking energy: -379.619 Base-Backbone interact. energy: 0.676 local terms energy: -340.521734 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -91.802 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1152.444213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.444213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.220826 (E_RNA) where: Base-Base interactions energy: -824.782 where: short stacking energy: -322.935 Base-Backbone interact. energy: -0.793 local terms energy: -343.646530 where: bonds (distance) C4'-P energy: -71.492 bonds (distance) P-C4' energy: -67.794 flat angles C4'-P-C4' energy: -84.588 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 16.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1616.962097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.962097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.647515 (E_RNA) where: Base-Base interactions energy: -1147.970 where: short stacking energy: -474.945 Base-Backbone interact. energy: -0.834 local terms energy: -468.843436 where: bonds (distance) C4'-P energy: -79.063 bonds (distance) P-C4' energy: -91.594 flat angles C4'-P-C4' energy: -98.653 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -133.247 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: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1596.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.362795 (E_RNA) where: Base-Base interactions energy: -1133.953 where: short stacking energy: -450.671 Base-Backbone interact. energy: -0.188 local terms energy: -463.221941 where: bonds (distance) C4'-P energy: -70.315 bonds (distance) P-C4' energy: -86.525 flat angles C4'-P-C4' energy: -106.274 flat angles P-C4'-P energy: -69.110 tors. eta vs tors. theta energy: -130.998 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1561.596516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.596516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.792883 (E_RNA) where: Base-Base interactions energy: -1115.803 where: short stacking energy: -451.312 Base-Backbone interact. energy: -1.799 local terms energy: -445.191125 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -86.678 flat angles P-C4'-P energy: -63.783 tors. eta vs tors. theta energy: -130.577 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. 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: -1514.849281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.849281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.853758 (E_RNA) where: Base-Base interactions energy: -1077.159 where: short stacking energy: -451.809 Base-Backbone interact. energy: -2.157 local terms energy: -438.537824 where: bonds (distance) C4'-P energy: -71.765 bonds (distance) P-C4' energy: -87.302 flat angles C4'-P-C4' energy: -98.873 flat angles P-C4'-P energy: -63.624 tors. eta vs tors. theta energy: -116.975 Dist. restrs. and SS energy: 3.004 (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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1488.537026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.537026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.468087 (E_RNA) where: Base-Base interactions energy: -1065.464 where: short stacking energy: -421.267 Base-Backbone interact. energy: 0.380 local terms energy: -424.384533 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -91.316 flat angles C4'-P-C4' energy: -83.349 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -106.832 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1480.963551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.963551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.879445 (E_RNA) where: Base-Base interactions energy: -1063.880 where: short stacking energy: -417.859 Base-Backbone interact. energy: 1.085 local terms energy: -419.084351 where: bonds (distance) C4'-P energy: -77.693 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -64.107 tors. eta vs tors. theta energy: -117.083 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1343.265266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.265266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.537436 (E_RNA) where: Base-Base interactions energy: -979.995 where: short stacking energy: -382.307 Base-Backbone interact. energy: 2.742 local terms energy: -369.284653 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -71.272 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -99.197 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1310.453971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.434585 (E_RNA) where: Base-Base interactions energy: -945.725 where: short stacking energy: -394.628 Base-Backbone interact. energy: 0.826 local terms energy: -367.534749 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -90.115 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1299.491949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.491949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.661609 (E_RNA) where: Base-Base interactions energy: -947.796 where: short stacking energy: -371.263 Base-Backbone interact. energy: -1.900 local terms energy: -355.965111 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -80.718 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -98.722 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1142.407219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.407219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.920384 (E_RNA) where: Base-Base interactions energy: -830.619 where: short stacking energy: -306.245 Base-Backbone interact. energy: -1.345 local terms energy: -316.956442 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -73.669 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -68.082 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1629.070502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.070502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.447249 (E_RNA) where: Base-Base interactions energy: -1155.478 where: short stacking energy: -476.868 Base-Backbone interact. energy: 5.862 local terms energy: -479.830807 where: bonds (distance) C4'-P energy: -85.265 bonds (distance) P-C4' energy: -90.017 flat angles C4'-P-C4' energy: -102.373 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -134.553 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: 256 Temperature: 0.950000 Total energy: -1594.072190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.072190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.407388 (E_RNA) where: Base-Base interactions energy: -1134.430 where: short stacking energy: -472.657 Base-Backbone interact. energy: -0.182 local terms energy: -460.795179 where: bonds (distance) C4'-P energy: -81.809 bonds (distance) P-C4' energy: -83.627 flat angles C4'-P-C4' energy: -105.396 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -134.116 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1520.183310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.183310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.169590 (E_RNA) where: Base-Base interactions energy: -1061.267 where: short stacking energy: -431.279 Base-Backbone interact. energy: -0.234 local terms energy: -459.668289 where: bonds (distance) C4'-P energy: -86.985 bonds (distance) P-C4' energy: -81.271 flat angles C4'-P-C4' energy: -96.691 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -125.597 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1523.038401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.038401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.000043 (E_RNA) where: Base-Base interactions energy: -1126.665 where: short stacking energy: -440.664 Base-Backbone interact. energy: -1.482 local terms energy: -398.853559 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -77.644 flat angles C4'-P-C4' energy: -92.318 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -121.272 Dist. restrs. and SS energy: 3.962 (S_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: -1434.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.014557 (E_RNA) where: Base-Base interactions energy: -1037.111 where: short stacking energy: -414.952 Base-Backbone interact. energy: -1.474 local terms energy: -400.429007 where: bonds (distance) C4'-P energy: -78.934 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -83.292 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -108.481 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1444.956158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.956158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.019159 (E_RNA) where: Base-Base interactions energy: -1025.104 where: short stacking energy: -405.476 Base-Backbone interact. energy: 0.514 local terms energy: -421.428363 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -85.522 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -119.946 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1375.094439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.094439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.899032 (E_RNA) where: Base-Base interactions energy: -993.404 where: short stacking energy: -387.254 Base-Backbone interact. energy: -0.960 local terms energy: -385.534424 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -75.640 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -102.946 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1266.671424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.671424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.005094 (E_RNA) where: Base-Base interactions energy: -922.114 where: short stacking energy: -367.020 Base-Backbone interact. energy: -1.502 local terms energy: -349.388875 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -60.055 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1326.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.784499 (E_RNA) where: Base-Base interactions energy: -967.166 where: short stacking energy: -383.204 Base-Backbone interact. energy: -2.295 local terms energy: -361.323628 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -108.925 Dist. restrs. and SS energy: 3.918 (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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1168.688595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.688595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.390140 (E_RNA) where: Base-Base interactions energy: -843.455 where: short stacking energy: -330.186 Base-Backbone interact. energy: -1.848 local terms energy: -330.086356 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -80.333 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -76.475 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1622.999618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.999618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.732469 (E_RNA) where: Base-Base interactions energy: -1160.429 where: short stacking energy: -472.969 Base-Backbone interact. energy: -0.347 local terms energy: -462.956878 where: bonds (distance) C4'-P energy: -87.688 bonds (distance) P-C4' energy: -84.173 flat angles C4'-P-C4' energy: -104.021 flat angles P-C4'-P energy: -52.737 tors. eta vs tors. theta energy: -134.338 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: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1601.088451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.088451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.259473 (E_RNA) where: Base-Base interactions energy: -1126.658 where: short stacking energy: -446.305 Base-Backbone interact. energy: 0.686 local terms energy: -476.286667 where: bonds (distance) C4'-P energy: -89.424 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -104.819 flat angles P-C4'-P energy: -69.327 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1546.834961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.834961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.368736 (E_RNA) where: Base-Base interactions energy: -1100.632 where: short stacking energy: -454.297 Base-Backbone interact. energy: 0.870 local terms energy: -447.606385 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -80.363 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -60.694 tors. eta vs tors. theta energy: -127.363 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1506.252182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.252182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.588392 (E_RNA) where: Base-Base interactions energy: -1077.843 where: short stacking energy: -430.294 Base-Backbone interact. energy: 4.063 local terms energy: -435.808056 where: bonds (distance) C4'-P energy: -81.246 bonds (distance) P-C4' energy: -82.902 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -118.709 Dist. restrs. and SS energy: 3.336 (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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1441.173648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.173648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.350772 (E_RNA) where: Base-Base interactions energy: -1033.057 where: short stacking energy: -435.099 Base-Backbone interact. energy: -0.545 local terms energy: -413.748181 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -73.374 flat angles C4'-P-C4' energy: -96.778 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -120.852 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1434.359591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.359591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.612855 (E_RNA) where: Base-Base interactions energy: -1028.487 where: short stacking energy: -437.137 Base-Backbone interact. energy: -2.133 local terms energy: -410.993011 where: bonds (distance) C4'-P energy: -65.912 bonds (distance) P-C4' energy: -68.832 flat angles C4'-P-C4' energy: -83.104 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -129.253 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1378.536131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.536131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.112666 (E_RNA) where: Base-Base interactions energy: -1002.718 where: short stacking energy: -382.951 Base-Backbone interact. energy: 0.315 local terms energy: -383.709104 where: bonds (distance) C4'-P energy: -72.842 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -85.380 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -110.730 Dist. restrs. and SS energy: 7.577 (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: 257 Temperature: 1.250000 Total energy: -1349.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.082070 (E_RNA) where: Base-Base interactions energy: -977.699 where: short stacking energy: -411.884 Base-Backbone interact. energy: -1.913 local terms energy: -375.470802 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -123.829 Dist. restrs. and SS energy: 5.539 (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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1255.267223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.267223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.718454 (E_RNA) where: Base-Base interactions energy: -915.496 where: short stacking energy: -355.119 Base-Backbone interact. energy: -1.859 local terms energy: -339.363246 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -93.431 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1135.677616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.677616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.402312 (E_RNA) where: Base-Base interactions energy: -839.442 where: short stacking energy: -321.019 Base-Backbone interact. energy: -1.334 local terms energy: -303.626070 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1609.103389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.103389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.656412 (E_RNA) where: Base-Base interactions energy: -1129.202 where: short stacking energy: -468.588 Base-Backbone interact. energy: 1.514 local terms energy: -482.968687 where: bonds (distance) C4'-P energy: -84.064 bonds (distance) P-C4' energy: -91.897 flat angles C4'-P-C4' energy: -97.776 flat angles P-C4'-P energy: -73.219 tors. eta vs tors. theta energy: -136.013 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1606.249352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.249352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.659486 (E_RNA) where: Base-Base interactions energy: -1163.210 where: short stacking energy: -460.436 Base-Backbone interact. energy: -1.757 local terms energy: -442.692412 where: bonds (distance) C4'-P energy: -72.584 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -101.671 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -129.762 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1526.001349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.001349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.423564 (E_RNA) where: Base-Base interactions energy: -1102.966 where: short stacking energy: -447.186 Base-Backbone interact. energy: 0.272 local terms energy: -425.729842 where: bonds (distance) C4'-P energy: -80.347 bonds (distance) P-C4' energy: -69.812 flat angles C4'-P-C4' energy: -96.154 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -121.867 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1488.745452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.745452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.599256 (E_RNA) where: Base-Base interactions energy: -1077.289 where: short stacking energy: -437.499 Base-Backbone interact. energy: 0.809 local terms energy: -417.118964 where: bonds (distance) C4'-P energy: -76.495 bonds (distance) P-C4' energy: -88.167 flat angles C4'-P-C4' energy: -83.976 flat angles P-C4'-P energy: -60.072 tors. eta vs tors. theta energy: -108.409 Dist. restrs. and SS energy: 4.854 (S_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: 258 Temperature: 1.100000 Total energy: -1432.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.815622 (E_RNA) where: Base-Base interactions energy: -1026.374 where: short stacking energy: -417.212 Base-Backbone interact. energy: -1.046 local terms energy: -407.395937 where: bonds (distance) C4'-P energy: -75.786 bonds (distance) P-C4' energy: -75.663 flat angles C4'-P-C4' energy: -93.493 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -108.113 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1402.001853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.001853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.979483 (E_RNA) where: Base-Base interactions energy: -1004.500 where: short stacking energy: -413.860 Base-Backbone interact. energy: -2.561 local terms energy: -402.918511 where: bonds (distance) C4'-P energy: -81.488 bonds (distance) P-C4' energy: -83.602 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -104.639 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1399.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.763716 (E_RNA) where: Base-Base interactions energy: -977.271 where: short stacking energy: -409.091 Base-Backbone interact. energy: -0.441 local terms energy: -424.051769 where: bonds (distance) C4'-P energy: -73.193 bonds (distance) P-C4' energy: -68.963 flat angles C4'-P-C4' energy: -86.954 flat angles P-C4'-P energy: -69.895 tors. eta vs tors. theta energy: -125.046 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1338.181780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.181780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.843598 (E_RNA) where: Base-Base interactions energy: -958.634 where: short stacking energy: -379.963 Base-Backbone interact. energy: -1.831 local terms energy: -382.378623 where: bonds (distance) C4'-P energy: -75.858 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -90.354 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -99.339 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1272.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.221218 (E_RNA) where: Base-Base interactions energy: -930.246 where: short stacking energy: -380.676 Base-Backbone interact. energy: 3.094 local terms energy: -347.068951 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -107.595 Dist. restrs. and SS energy: 2.208 (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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1175.308349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.308349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.824837 (E_RNA) where: Base-Base interactions energy: -828.421 where: short stacking energy: -305.438 Base-Backbone interact. energy: -1.209 local terms energy: -353.194526 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -75.956 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -50.201 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1611.397605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.397605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.356517 (E_RNA) where: Base-Base interactions energy: -1147.009 where: short stacking energy: -468.690 Base-Backbone interact. energy: -0.930 local terms energy: -467.417743 where: bonds (distance) C4'-P energy: -80.454 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -100.712 flat angles P-C4'-P energy: -69.236 tors. eta vs tors. theta energy: -132.218 Dist. restrs. and SS energy: 3.959 (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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1587.231283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.231283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.313984 (E_RNA) where: Base-Base interactions energy: -1128.855 where: short stacking energy: -459.386 Base-Backbone interact. energy: -1.140 local terms energy: -458.319599 where: bonds (distance) C4'-P energy: -85.397 bonds (distance) P-C4' energy: -88.298 flat angles C4'-P-C4' energy: -95.155 flat angles P-C4'-P energy: -65.164 tors. eta vs tors. theta energy: -124.306 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1536.199157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.199157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.419951 (E_RNA) where: Base-Base interactions energy: -1092.291 where: short stacking energy: -447.798 Base-Backbone interact. energy: 1.256 local terms energy: -448.385266 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -86.350 flat angles C4'-P-C4' energy: -98.081 flat angles P-C4'-P energy: -62.060 tors. eta vs tors. theta energy: -129.088 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1479.550449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.550449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.044930 (E_RNA) where: Base-Base interactions energy: -1081.481 where: short stacking energy: -440.704 Base-Backbone interact. energy: -0.847 local terms energy: -402.717015 where: bonds (distance) C4'-P energy: -74.226 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -97.884 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -110.623 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1465.270757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.270757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.785069 (E_RNA) where: Base-Base interactions energy: -1032.579 where: short stacking energy: -429.809 Base-Backbone interact. energy: -1.553 local terms energy: -436.652282 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -94.183 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -131.974 Dist. restrs. and SS energy: 5.514 (S_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: 259 Temperature: 1.150000 Total energy: -1414.084939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.084939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.121405 (E_RNA) where: Base-Base interactions energy: -1012.871 where: short stacking energy: -397.837 Base-Backbone interact. energy: -2.048 local terms energy: -402.201916 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -87.009 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -116.855 Dist. restrs. and SS energy: 3.036 (S_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: 259 Temperature: 1.200000 Total energy: -1363.330642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.330642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.265943 (E_RNA) where: Base-Base interactions energy: -1005.293 where: short stacking energy: -412.422 Base-Backbone interact. energy: -1.834 local terms energy: -358.138925 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -109.548 Dist. restrs. and SS energy: 1.935 (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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1292.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.759944 (E_RNA) where: Base-Base interactions energy: -917.957 where: short stacking energy: -355.392 Base-Backbone interact. energy: -1.961 local terms energy: -374.842283 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -84.827 flat angles C4'-P-C4' energy: -87.557 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -98.389 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1282.626281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.626281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.504420 (E_RNA) where: Base-Base interactions energy: -923.684 where: short stacking energy: -366.081 Base-Backbone interact. energy: -1.026 local terms energy: -363.794682 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -83.284 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: 5.878 (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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1172.194219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.194219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.437409 (E_RNA) where: Base-Base interactions energy: -831.188 where: short stacking energy: -313.138 Base-Backbone interact. energy: 0.032 local terms energy: -346.281126 where: bonds (distance) C4'-P energy: -70.400 bonds (distance) P-C4' energy: -76.374 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -50.833 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1623.177657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.177657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.328269 (E_RNA) where: Base-Base interactions energy: -1157.783 where: short stacking energy: -471.355 Base-Backbone interact. energy: -1.007 local terms energy: -465.538255 where: bonds (distance) C4'-P energy: -90.931 bonds (distance) P-C4' energy: -79.635 flat angles C4'-P-C4' energy: -97.004 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -137.466 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1589.204851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.204851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.407188 (E_RNA) where: Base-Base interactions energy: -1128.302 where: short stacking energy: -452.063 Base-Backbone interact. energy: -1.932 local terms energy: -460.173419 where: bonds (distance) C4'-P energy: -81.717 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -106.123 flat angles P-C4'-P energy: -69.394 tors. eta vs tors. theta energy: -125.272 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1559.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.946174 (E_RNA) where: Base-Base interactions energy: -1114.352 where: short stacking energy: -450.858 Base-Backbone interact. energy: -2.595 local terms energy: -443.999052 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -84.986 flat angles C4'-P-C4' energy: -93.454 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -132.821 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1481.076459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.076459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.056763 (E_RNA) where: Base-Base interactions energy: -1048.323 where: short stacking energy: -437.681 Base-Backbone interact. energy: -1.569 local terms energy: -432.164397 where: bonds (distance) C4'-P energy: -77.733 bonds (distance) P-C4' energy: -81.691 flat angles C4'-P-C4' energy: -87.215 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -114.182 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1462.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.825517 (E_RNA) where: Base-Base interactions energy: -1048.901 where: short stacking energy: -428.355 Base-Backbone interact. energy: -0.780 local terms energy: -417.144443 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -98.905 flat angles P-C4'-P energy: -61.301 tors. eta vs tors. theta energy: -121.169 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1408.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.512405 (E_RNA) where: Base-Base interactions energy: -1015.103 where: short stacking energy: -416.785 Base-Backbone interact. energy: -0.573 local terms energy: -393.835649 where: bonds (distance) C4'-P energy: -71.561 bonds (distance) P-C4' energy: -71.248 flat angles C4'-P-C4' energy: -88.563 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -111.759 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1354.765388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.765388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.650260 (E_RNA) where: Base-Base interactions energy: -972.282 where: short stacking energy: -396.318 Base-Backbone interact. energy: 1.284 local terms energy: -385.652545 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -65.502 tors. eta vs tors. theta energy: -105.365 Dist. restrs. and SS energy: 1.885 (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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1310.318663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.318663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.410754 (E_RNA) where: Base-Base interactions energy: -964.206 where: short stacking energy: -380.948 Base-Backbone interact. energy: -1.693 local terms energy: -347.511758 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -78.780 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1276.030345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.030345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.140260 (E_RNA) where: Base-Base interactions energy: -924.686 where: short stacking energy: -363.091 Base-Backbone interact. energy: 5.681 local terms energy: -360.135867 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1165.982153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.982153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.481082 (E_RNA) where: Base-Base interactions energy: -855.362 where: short stacking energy: -338.846 Base-Backbone interact. energy: 3.552 local terms energy: -320.671616 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -91.482 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1618.250224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.250224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.206569 (E_RNA) where: Base-Base interactions energy: -1162.684 where: short stacking energy: -470.811 Base-Backbone interact. energy: -0.927 local terms energy: -455.596361 where: bonds (distance) C4'-P energy: -74.301 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -94.890 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -139.705 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1578.945051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.945051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.727109 (E_RNA) where: Base-Base interactions energy: -1131.994 where: short stacking energy: -451.087 Base-Backbone interact. energy: -2.160 local terms energy: -445.573007 where: bonds (distance) C4'-P energy: -89.082 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -96.219 flat angles P-C4'-P energy: -63.559 tors. eta vs tors. theta energy: -120.336 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1549.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.392639 (E_RNA) where: Base-Base interactions energy: -1104.271 where: short stacking energy: -447.607 Base-Backbone interact. energy: -2.289 local terms energy: -447.833027 where: bonds (distance) C4'-P energy: -80.138 bonds (distance) P-C4' energy: -84.996 flat angles C4'-P-C4' energy: -99.177 flat angles P-C4'-P energy: -59.482 tors. eta vs tors. theta energy: -124.040 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1525.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.140157 (E_RNA) where: Base-Base interactions energy: -1079.844 where: short stacking energy: -447.605 Base-Backbone interact. energy: -1.635 local terms energy: -444.662128 where: bonds (distance) C4'-P energy: -79.504 bonds (distance) P-C4' energy: -86.681 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -124.057 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1447.988957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.988957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.585021 (E_RNA) where: Base-Base interactions energy: -1041.769 where: short stacking energy: -432.062 Base-Backbone interact. energy: 0.564 local terms energy: -416.380682 where: bonds (distance) C4'-P energy: -83.608 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -121.248 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1412.804712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.804712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.736175 (E_RNA) where: Base-Base interactions energy: -1023.851 where: short stacking energy: -410.729 Base-Backbone interact. energy: -2.247 local terms energy: -388.637390 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -84.613 flat angles P-C4'-P energy: -63.850 tors. eta vs tors. theta energy: -115.910 Dist. restrs. and SS energy: 1.931 (S_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: 261 Temperature: 1.200000 Total energy: -1371.946298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.946298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.811091 (E_RNA) where: Base-Base interactions energy: -989.195 where: short stacking energy: -394.466 Base-Backbone interact. energy: -1.465 local terms energy: -382.151117 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -74.981 flat angles C4'-P-C4' energy: -91.160 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -100.039 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1306.260354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.260354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.217146 (E_RNA) where: Base-Base interactions energy: -956.585 where: short stacking energy: -375.496 Base-Backbone interact. energy: 0.262 local terms energy: -357.894468 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -83.270 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1275.826846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.826846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.545155 (E_RNA) where: Base-Base interactions energy: -905.858 where: short stacking energy: -349.949 Base-Backbone interact. energy: 0.368 local terms energy: -382.055464 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -81.987 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1162.788805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.788805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.049373 (E_RNA) where: Base-Base interactions energy: -849.992 where: short stacking energy: -357.162 Base-Backbone interact. energy: -2.313 local terms energy: -321.744778 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -100.921 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1608.635933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.761734 (E_RNA) where: Base-Base interactions energy: -1137.747 where: short stacking energy: -461.121 Base-Backbone interact. energy: -0.417 local terms energy: -471.597793 where: bonds (distance) C4'-P energy: -87.110 bonds (distance) P-C4' energy: -89.647 flat angles C4'-P-C4' energy: -100.512 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -136.727 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1589.015533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.015533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.632397 (E_RNA) where: Base-Base interactions energy: -1125.376 where: short stacking energy: -439.259 Base-Backbone interact. energy: -2.236 local terms energy: -462.021161 where: bonds (distance) C4'-P energy: -87.622 bonds (distance) P-C4' energy: -91.274 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -123.732 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1525.536183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.536183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.484271 (E_RNA) where: Base-Base interactions energy: -1086.601 where: short stacking energy: -450.586 Base-Backbone interact. energy: -2.560 local terms energy: -439.323241 where: bonds (distance) C4'-P energy: -66.089 bonds (distance) P-C4' energy: -84.234 flat angles C4'-P-C4' energy: -95.434 flat angles P-C4'-P energy: -69.967 tors. eta vs tors. theta energy: -123.600 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1511.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.053637 (E_RNA) where: Base-Base interactions energy: -1068.806 where: short stacking energy: -428.834 Base-Backbone interact. energy: -2.481 local terms energy: -446.766046 where: bonds (distance) C4'-P energy: -78.513 bonds (distance) P-C4' energy: -76.018 flat angles C4'-P-C4' energy: -90.513 flat angles P-C4'-P energy: -67.284 tors. eta vs tors. theta energy: -134.438 Dist. restrs. and SS energy: 6.617 (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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1442.337292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.337292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.881093 (E_RNA) where: Base-Base interactions energy: -1046.746 where: short stacking energy: -427.370 Base-Backbone interact. energy: -2.116 local terms energy: -396.018889 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -116.769 Dist. restrs. and SS energy: 2.544 (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: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1447.131177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.131177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.655999 (E_RNA) where: Base-Base interactions energy: -1035.445 where: short stacking energy: -412.585 Base-Backbone interact. energy: -1.389 local terms energy: -411.822324 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -60.653 tors. eta vs tors. theta energy: -114.529 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1369.208705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.208705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.454313 (E_RNA) where: Base-Base interactions energy: -1007.954 where: short stacking energy: -397.579 Base-Backbone interact. energy: -1.515 local terms energy: -365.985763 where: bonds (distance) C4'-P energy: -69.131 bonds (distance) P-C4' energy: -76.950 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -95.171 Dist. restrs. and SS energy: 6.246 (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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1301.312267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.312267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.436273 (E_RNA) where: Base-Base interactions energy: -942.104 where: short stacking energy: -370.652 Base-Backbone interact. energy: -2.180 local terms energy: -362.152547 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -81.510 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -109.280 Dist. restrs. and SS energy: 5.124 (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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1286.940532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.940532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.421201 (E_RNA) where: Base-Base interactions energy: -947.210 where: short stacking energy: -356.388 Base-Backbone interact. energy: 9.046 local terms energy: -350.256955 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -93.066 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1173.127338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.127338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.405369 (E_RNA) where: Base-Base interactions energy: -842.291 where: short stacking energy: -335.107 Base-Backbone interact. energy: -3.528 local terms energy: -335.586392 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -96.703 Dist. restrs. and SS energy: 8.278 (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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1607.392714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.392714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.778278 (E_RNA) where: Base-Base interactions energy: -1138.096 where: short stacking energy: -459.185 Base-Backbone interact. energy: -1.613 local terms energy: -469.069429 where: bonds (distance) C4'-P energy: -89.828 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -98.889 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -132.970 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1592.754335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.831387 (E_RNA) where: Base-Base interactions energy: -1141.276 where: short stacking energy: -449.420 Base-Backbone interact. energy: -0.966 local terms energy: -451.589831 where: bonds (distance) C4'-P energy: -81.116 bonds (distance) P-C4' energy: -86.622 flat angles C4'-P-C4' energy: -95.722 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -127.304 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1510.507714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.507714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.653446 (E_RNA) where: Base-Base interactions energy: -1067.432 where: short stacking energy: -421.809 Base-Backbone interact. energy: 1.216 local terms energy: -445.437716 where: bonds (distance) C4'-P energy: -88.463 bonds (distance) P-C4' energy: -76.737 flat angles C4'-P-C4' energy: -94.658 flat angles P-C4'-P energy: -70.006 tors. eta vs tors. theta energy: -115.574 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1503.108845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.108845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.410673 (E_RNA) where: Base-Base interactions energy: -1061.658 where: short stacking energy: -449.411 Base-Backbone interact. energy: 0.417 local terms energy: -447.168906 where: bonds (distance) C4'-P energy: -79.212 bonds (distance) P-C4' energy: -79.415 flat angles C4'-P-C4' energy: -90.298 flat angles P-C4'-P energy: -64.951 tors. eta vs tors. theta energy: -133.293 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1440.321753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.888274 (E_RNA) where: Base-Base interactions energy: -1037.369 where: short stacking energy: -428.314 Base-Backbone interact. energy: -1.673 local terms energy: -412.846270 where: bonds (distance) C4'-P energy: -80.252 bonds (distance) P-C4' energy: -77.788 flat angles C4'-P-C4' energy: -84.137 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -117.769 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1427.324824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.169602 (E_RNA) where: Base-Base interactions energy: -1021.203 where: short stacking energy: -414.902 Base-Backbone interact. energy: -1.058 local terms energy: -408.908096 where: bonds (distance) C4'-P energy: -83.502 bonds (distance) P-C4' energy: -75.837 flat angles C4'-P-C4' energy: -88.093 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1358.116740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.116740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.144040 (E_RNA) where: Base-Base interactions energy: -974.309 where: short stacking energy: -386.386 Base-Backbone interact. energy: 0.017 local terms energy: -388.851567 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -75.543 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -66.553 tors. eta vs tors. theta energy: -93.324 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1332.944124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.944124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.842988 (E_RNA) where: Base-Base interactions energy: -971.738 where: short stacking energy: -379.875 Base-Backbone interact. energy: -0.629 local terms energy: -365.475699 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -105.595 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1304.516914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.516914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.251105 (E_RNA) where: Base-Base interactions energy: -964.858 where: short stacking energy: -391.458 Base-Backbone interact. energy: -2.174 local terms energy: -342.219906 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -75.838 flat angles C4'-P-C4' energy: -82.768 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -101.224 Dist. restrs. and SS energy: 4.734 (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: 263 Temperature: 1.350000 Total energy: -1182.091450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.091450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.682923 (E_RNA) where: Base-Base interactions energy: -847.254 where: short stacking energy: -328.165 Base-Backbone interact. energy: 1.214 local terms energy: -346.642856 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -80.998 flat angles P-C4'-P energy: -49.507 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1613.495849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.495849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.929701 (E_RNA) where: Base-Base interactions energy: -1148.290 where: short stacking energy: -468.288 Base-Backbone interact. energy: -1.401 local terms energy: -465.237917 where: bonds (distance) C4'-P energy: -82.571 bonds (distance) P-C4' energy: -90.375 flat angles C4'-P-C4' energy: -96.965 flat angles P-C4'-P energy: -63.256 tors. eta vs tors. theta energy: -132.072 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1582.078343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.078343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.217291 (E_RNA) where: Base-Base interactions energy: -1139.374 where: short stacking energy: -461.157 Base-Backbone interact. energy: -1.205 local terms energy: -442.638081 where: bonds (distance) C4'-P energy: -69.502 bonds (distance) P-C4' energy: -83.380 flat angles C4'-P-C4' energy: -94.797 flat angles P-C4'-P energy: -60.149 tors. eta vs tors. theta energy: -134.810 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1543.461250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.461250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.009666 (E_RNA) where: Base-Base interactions energy: -1111.654 where: short stacking energy: -455.519 Base-Backbone interact. energy: -0.386 local terms energy: -432.969655 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -69.391 tors. eta vs tors. theta energy: -129.254 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1478.785033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.785033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.223525 (E_RNA) where: Base-Base interactions energy: -1023.860 where: short stacking energy: -435.573 Base-Backbone interact. energy: 1.156 local terms energy: -457.519119 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -92.292 flat angles C4'-P-C4' energy: -97.563 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -127.957 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1471.308334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.308334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.940000 (E_RNA) where: Base-Base interactions energy: -1061.907 where: short stacking energy: -423.305 Base-Backbone interact. energy: -2.162 local terms energy: -415.871196 where: bonds (distance) C4'-P energy: -75.385 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -95.373 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -112.633 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1376.850856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.850856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.212148 (E_RNA) where: Base-Base interactions energy: -1009.901 where: short stacking energy: -399.306 Base-Backbone interact. energy: -0.080 local terms energy: -376.231163 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -101.199 Dist. restrs. and SS energy: 9.361 (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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1344.189339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.189339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.772754 (E_RNA) where: Base-Base interactions energy: -960.372 where: short stacking energy: -377.823 Base-Backbone interact. energy: -1.491 local terms energy: -389.909730 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -80.904 flat angles C4'-P-C4' energy: -86.577 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: 7.583 (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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1317.630858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.630858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.607218 (E_RNA) where: Base-Base interactions energy: -941.558 where: short stacking energy: -370.358 Base-Backbone interact. energy: -1.014 local terms energy: -377.034964 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -76.570 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -97.218 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1209.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.578068 (E_RNA) where: Base-Base interactions energy: -876.901 where: short stacking energy: -341.744 Base-Backbone interact. energy: -1.003 local terms energy: -340.673464 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -77.603 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -90.384 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1231.355097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.355097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.258788 (E_RNA) where: Base-Base interactions energy: -900.090 where: short stacking energy: -367.171 Base-Backbone interact. energy: 2.399 local terms energy: -338.568232 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -90.107 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1596.894498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.894498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.928305 (E_RNA) where: Base-Base interactions energy: -1138.699 where: short stacking energy: -466.901 Base-Backbone interact. energy: -0.976 local terms energy: -458.253729 where: bonds (distance) C4'-P energy: -84.991 bonds (distance) P-C4' energy: -86.205 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -66.100 tors. eta vs tors. theta energy: -130.505 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1570.156563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.156563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.924777 (E_RNA) where: Base-Base interactions energy: -1107.740 where: short stacking energy: -456.078 Base-Backbone interact. energy: -0.631 local terms energy: -462.553933 where: bonds (distance) C4'-P energy: -86.704 bonds (distance) P-C4' energy: -80.077 flat angles C4'-P-C4' energy: -100.847 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -127.767 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1562.311855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.311855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.874645 (E_RNA) where: Base-Base interactions energy: -1114.693 where: short stacking energy: -452.736 Base-Backbone interact. energy: 0.082 local terms energy: -451.263471 where: bonds (distance) C4'-P energy: -80.571 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -91.692 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -130.436 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. 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: -1482.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.978368 (E_RNA) where: Base-Base interactions energy: -1071.205 where: short stacking energy: -438.278 Base-Backbone interact. energy: -0.026 local terms energy: -416.747618 where: bonds (distance) C4'-P energy: -74.276 bonds (distance) P-C4' energy: -74.448 flat angles C4'-P-C4' energy: -89.965 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -116.132 Dist. restrs. and SS energy: 5.852 (S_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: 265 Temperature: 1.100000 Total energy: -1508.281037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.281037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.590103 (E_RNA) where: Base-Base interactions energy: -1084.272 where: short stacking energy: -421.396 Base-Backbone interact. energy: -2.008 local terms energy: -426.310230 where: bonds (distance) C4'-P energy: -74.576 bonds (distance) P-C4' energy: -77.748 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -124.428 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1359.266484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.266484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.909070 (E_RNA) where: Base-Base interactions energy: -997.329 where: short stacking energy: -386.194 Base-Backbone interact. energy: -1.368 local terms energy: -373.212412 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -89.544 flat angles P-C4'-P energy: -63.587 tors. eta vs tors. theta energy: -104.185 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1390.891423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.891423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.233558 (E_RNA) where: Base-Base interactions energy: -990.847 where: short stacking energy: -380.181 Base-Backbone interact. energy: -0.210 local terms energy: -404.176605 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -92.305 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -102.067 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1302.286815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.286815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.267559 (E_RNA) where: Base-Base interactions energy: -957.494 where: short stacking energy: -383.824 Base-Backbone interact. energy: -1.452 local terms energy: -345.321004 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -103.100 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1257.738520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.738520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.692948 (E_RNA) where: Base-Base interactions energy: -907.358 where: short stacking energy: -398.673 Base-Backbone interact. energy: -1.563 local terms energy: -363.771666 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -107.321 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1260.951416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.951416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.225151 (E_RNA) where: Base-Base interactions energy: -905.757 where: short stacking energy: -364.197 Base-Backbone interact. energy: -1.007 local terms energy: -359.460961 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -75.295 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -97.071 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1617.303038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.303038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.525658 (E_RNA) where: Base-Base interactions energy: -1142.163 where: short stacking energy: -467.487 Base-Backbone interact. energy: -2.197 local terms energy: -474.165988 where: bonds (distance) C4'-P energy: -92.712 bonds (distance) P-C4' energy: -84.104 flat angles C4'-P-C4' energy: -98.900 flat angles P-C4'-P energy: -68.111 tors. eta vs tors. theta energy: -130.338 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1588.254652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.254652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.309179 (E_RNA) where: Base-Base interactions energy: -1124.716 where: short stacking energy: -450.808 Base-Backbone interact. energy: -1.457 local terms energy: -463.135707 where: bonds (distance) C4'-P energy: -84.474 bonds (distance) P-C4' energy: -81.464 flat angles C4'-P-C4' energy: -104.524 flat angles P-C4'-P energy: -66.898 tors. eta vs tors. theta energy: -125.776 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1546.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.280249 (E_RNA) where: Base-Base interactions energy: -1103.535 where: short stacking energy: -460.294 Base-Backbone interact. energy: -0.873 local terms energy: -442.871800 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -91.400 flat angles C4'-P-C4' energy: -94.796 flat angles P-C4'-P energy: -66.523 tors. eta vs tors. theta energy: -120.659 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1502.618309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.618309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.394541 (E_RNA) where: Base-Base interactions energy: -1078.703 where: short stacking energy: -450.400 Base-Backbone interact. energy: -0.513 local terms energy: -425.178219 where: bonds (distance) C4'-P energy: -78.148 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -89.541 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -124.122 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1488.415094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.415094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.387410 (E_RNA) where: Base-Base interactions energy: -1086.005 where: short stacking energy: -447.739 Base-Backbone interact. energy: 0.542 local terms energy: -410.924538 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -96.834 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -127.905 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1401.091900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.091900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.641064 (E_RNA) where: Base-Base interactions energy: -992.096 where: short stacking energy: -415.751 Base-Backbone interact. energy: -2.393 local terms energy: -416.152014 where: bonds (distance) C4'-P energy: -75.929 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -94.907 flat angles P-C4'-P energy: -62.773 tors. eta vs tors. theta energy: -112.893 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1345.261636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.261636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.811305 (E_RNA) where: Base-Base interactions energy: -970.096 where: short stacking energy: -373.326 Base-Backbone interact. energy: 1.779 local terms energy: -382.494758 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1348.550700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.550700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.224217 (E_RNA) where: Base-Base interactions energy: -971.865 where: short stacking energy: -377.776 Base-Backbone interact. energy: -4.571 local terms energy: -376.787865 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -80.540 flat angles C4'-P-C4' energy: -81.974 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -101.318 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1287.262584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.262584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.373201 (E_RNA) where: Base-Base interactions energy: -898.721 where: short stacking energy: -380.464 Base-Backbone interact. energy: -0.184 local terms energy: -392.467874 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -112.350 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1212.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.272113 (E_RNA) where: Base-Base interactions energy: -897.484 where: short stacking energy: -352.162 Base-Backbone interact. energy: 2.004 local terms energy: -329.791765 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -76.949 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -91.146 Dist. restrs. and SS energy: 12.407 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1611.130641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.130641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.924896 (E_RNA) where: Base-Base interactions energy: -1152.458 where: short stacking energy: -467.330 Base-Backbone interact. energy: -1.693 local terms energy: -458.773838 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -80.335 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -74.235 tors. eta vs tors. theta energy: -130.617 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1562.982199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.982199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.269529 (E_RNA) where: Base-Base interactions energy: -1106.893 where: short stacking energy: -442.722 Base-Backbone interact. energy: 1.196 local terms energy: -462.572878 where: bonds (distance) C4'-P energy: -86.538 bonds (distance) P-C4' energy: -74.270 flat angles C4'-P-C4' energy: -103.784 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -131.677 Dist. restrs. and SS energy: 5.287 (S_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: 267 Temperature: 1.000000 Total energy: -1559.816667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.816667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.845293 (E_RNA) where: Base-Base interactions energy: -1103.351 where: short stacking energy: -468.444 Base-Backbone interact. energy: -1.761 local terms energy: -455.733066 where: bonds (distance) C4'-P energy: -81.928 bonds (distance) P-C4' energy: -88.929 flat angles C4'-P-C4' energy: -93.877 flat angles P-C4'-P energy: -58.770 tors. eta vs tors. theta energy: -132.228 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1486.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.999947 (E_RNA) where: Base-Base interactions energy: -1073.967 where: short stacking energy: -435.257 Base-Backbone interact. energy: -2.470 local terms energy: -410.563296 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -96.024 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -120.610 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1471.721068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.721068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.155672 (E_RNA) where: Base-Base interactions energy: -1067.194 where: short stacking energy: -428.139 Base-Backbone interact. energy: -3.248 local terms energy: -406.714203 where: bonds (distance) C4'-P energy: -67.486 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -90.299 flat angles P-C4'-P energy: -59.870 tors. eta vs tors. theta energy: -117.799 Dist. restrs. and SS energy: 5.435 (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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1401.470526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.470526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.860187 (E_RNA) where: Base-Base interactions energy: -1000.055 where: short stacking energy: -391.986 Base-Backbone interact. energy: -1.401 local terms energy: -406.404360 where: bonds (distance) C4'-P energy: -84.443 bonds (distance) P-C4' energy: -79.182 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -105.343 Dist. restrs. and SS energy: 6.390 (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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1347.154356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.154356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.124896 (E_RNA) where: Base-Base interactions energy: -957.298 where: short stacking energy: -383.024 Base-Backbone interact. energy: 1.515 local terms energy: -393.341781 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -90.248 flat angles C4'-P-C4' energy: -82.161 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -96.865 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1336.806701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.806701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.625050 (E_RNA) where: Base-Base interactions energy: -994.385 where: short stacking energy: -398.215 Base-Backbone interact. energy: 2.885 local terms energy: -351.125246 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -83.383 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1301.741507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.741507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.463194 (E_RNA) where: Base-Base interactions energy: -932.475 where: short stacking energy: -374.293 Base-Backbone interact. energy: -1.612 local terms energy: -371.375366 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -100.550 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1228.682980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.682980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.291291 (E_RNA) where: Base-Base interactions energy: -895.824 where: short stacking energy: -354.236 Base-Backbone interact. energy: -0.299 local terms energy: -339.168682 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -72.745 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1629.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.105191 (E_RNA) where: Base-Base interactions energy: -1142.446 where: short stacking energy: -482.711 Base-Backbone interact. energy: -2.791 local terms energy: -484.869020 where: bonds (distance) C4'-P energy: -89.280 bonds (distance) P-C4' energy: -93.865 flat angles C4'-P-C4' energy: -99.410 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -132.946 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1571.429499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.429499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.265089 (E_RNA) where: Base-Base interactions energy: -1112.654 where: short stacking energy: -461.992 Base-Backbone interact. energy: -1.046 local terms energy: -458.565214 where: bonds (distance) C4'-P energy: -76.143 bonds (distance) P-C4' energy: -80.831 flat angles C4'-P-C4' energy: -98.369 flat angles P-C4'-P energy: -63.916 tors. eta vs tors. theta energy: -139.306 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1547.146892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.146892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.742412 (E_RNA) where: Base-Base interactions energy: -1107.087 where: short stacking energy: -450.575 Base-Backbone interact. energy: 1.771 local terms energy: -442.426752 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -83.764 flat angles C4'-P-C4' energy: -97.337 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -129.048 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1452.180569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.180569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.778323 (E_RNA) where: Base-Base interactions energy: -1045.734 where: short stacking energy: -413.001 Base-Backbone interact. energy: -1.591 local terms energy: -405.454230 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -92.388 flat angles P-C4'-P energy: -71.075 tors. eta vs tors. theta energy: -109.813 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1499.893766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.893766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.953463 (E_RNA) where: Base-Base interactions energy: -1067.807 where: short stacking energy: -433.923 Base-Backbone interact. energy: -2.901 local terms energy: -432.244650 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -84.232 flat angles C4'-P-C4' energy: -92.492 flat angles P-C4'-P energy: -66.071 tors. eta vs tors. theta energy: -118.629 Dist. restrs. and SS energy: 3.060 (S_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: 268 Temperature: 1.150000 Total energy: -1367.308421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.308421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.705373 (E_RNA) where: Base-Base interactions energy: -969.294 where: short stacking energy: -395.682 Base-Backbone interact. energy: -1.406 local terms energy: -400.004620 where: bonds (distance) C4'-P energy: -68.826 bonds (distance) P-C4' energy: -77.153 flat angles C4'-P-C4' energy: -93.960 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -110.808 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1331.650760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.650760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.335527 (E_RNA) where: Base-Base interactions energy: -947.313 where: short stacking energy: -398.602 Base-Backbone interact. energy: -1.226 local terms energy: -393.796569 where: bonds (distance) C4'-P energy: -63.263 bonds (distance) P-C4' energy: -80.991 flat angles C4'-P-C4' energy: -86.843 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -120.030 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1302.366634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.366634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.711344 (E_RNA) where: Base-Base interactions energy: -945.290 where: short stacking energy: -359.116 Base-Backbone interact. energy: -0.141 local terms energy: -359.280778 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -78.713 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -96.652 Dist. restrs. and SS energy: 2.345 (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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1268.382090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.382090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.199826 (E_RNA) where: Base-Base interactions energy: -916.638 where: short stacking energy: -355.781 Base-Backbone interact. energy: 1.482 local terms energy: -360.044454 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -84.749 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -104.211 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1165.035440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.035440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.437081 (E_RNA) where: Base-Base interactions energy: -836.424 where: short stacking energy: -336.683 Base-Backbone interact. energy: -0.432 local terms energy: -342.580859 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -79.754 flat angles C4'-P-C4' energy: -67.880 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -85.886 Dist. restrs. and SS energy: 14.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1596.377242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.377242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.461249 (E_RNA) where: Base-Base interactions energy: -1132.116 where: short stacking energy: -466.079 Base-Backbone interact. energy: -0.662 local terms energy: -465.682807 where: bonds (distance) C4'-P energy: -80.113 bonds (distance) P-C4' energy: -93.066 flat angles C4'-P-C4' energy: -100.573 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -124.999 Dist. restrs. and SS energy: 2.084 (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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1577.952208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.952208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.072446 (E_RNA) where: Base-Base interactions energy: -1110.035 where: short stacking energy: -469.744 Base-Backbone interact. energy: -1.879 local terms energy: -469.158274 where: bonds (distance) C4'-P energy: -81.708 bonds (distance) P-C4' energy: -79.824 flat angles C4'-P-C4' energy: -106.047 flat angles P-C4'-P energy: -67.540 tors. eta vs tors. theta energy: -134.039 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1562.349407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.717078 (E_RNA) where: Base-Base interactions energy: -1095.650 where: short stacking energy: -456.210 Base-Backbone interact. energy: -1.760 local terms energy: -466.307234 where: bonds (distance) C4'-P energy: -83.032 bonds (distance) P-C4' energy: -83.858 flat angles C4'-P-C4' energy: -99.461 flat angles P-C4'-P energy: -69.741 tors. eta vs tors. theta energy: -130.214 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1461.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.361216 (E_RNA) where: Base-Base interactions energy: -1033.287 where: short stacking energy: -416.195 Base-Backbone interact. energy: -1.306 local terms energy: -427.767702 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -85.020 flat angles C4'-P-C4' energy: -94.169 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -118.092 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1487.241225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.241225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.692925 (E_RNA) where: Base-Base interactions energy: -1071.082 where: short stacking energy: -424.965 Base-Backbone interact. energy: -1.104 local terms energy: -416.507206 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -74.687 flat angles C4'-P-C4' energy: -92.150 flat angles P-C4'-P energy: -64.870 tors. eta vs tors. theta energy: -116.474 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1418.097197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.097197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.830234 (E_RNA) where: Base-Base interactions energy: -1009.461 where: short stacking energy: -427.144 Base-Backbone interact. energy: -0.802 local terms energy: -410.567135 where: bonds (distance) C4'-P energy: -79.314 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -90.824 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -110.871 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1345.703154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.703154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.018539 (E_RNA) where: Base-Base interactions energy: -961.879 where: short stacking energy: -385.150 Base-Backbone interact. energy: 1.405 local terms energy: -388.544420 where: bonds (distance) C4'-P energy: -76.901 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -87.903 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -106.346 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1332.501548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.501548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.454187 (E_RNA) where: Base-Base interactions energy: -947.057 where: short stacking energy: -374.485 Base-Backbone interact. energy: -2.415 local terms energy: -389.982745 where: bonds (distance) C4'-P energy: -82.014 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1246.919993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.919993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.665614 (E_RNA) where: Base-Base interactions energy: -908.105 where: short stacking energy: -345.700 Base-Backbone interact. energy: -0.590 local terms energy: -348.970831 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -85.442 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -90.047 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1151.539420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.539420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.481226 (E_RNA) where: Base-Base interactions energy: -846.294 where: short stacking energy: -337.291 Base-Backbone interact. energy: 2.264 local terms energy: -314.451588 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -91.679 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1607.791439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.791439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.304148 (E_RNA) where: Base-Base interactions energy: -1148.711 where: short stacking energy: -470.108 Base-Backbone interact. energy: -2.008 local terms energy: -457.585310 where: bonds (distance) C4'-P energy: -82.888 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -130.213 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1583.378853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.378853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.994454 (E_RNA) where: Base-Base interactions energy: -1128.314 where: short stacking energy: -453.310 Base-Backbone interact. energy: -4.025 local terms energy: -451.655249 where: bonds (distance) C4'-P energy: -82.040 bonds (distance) P-C4' energy: -94.375 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -63.159 tors. eta vs tors. theta energy: -122.640 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1530.733895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.733895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.487812 (E_RNA) where: Base-Base interactions energy: -1075.938 where: short stacking energy: -444.767 Base-Backbone interact. energy: 0.412 local terms energy: -455.962346 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -83.309 flat angles C4'-P-C4' energy: -91.439 flat angles P-C4'-P energy: -73.769 tors. eta vs tors. theta energy: -129.634 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1493.848033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.848033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.642876 (E_RNA) where: Base-Base interactions energy: -1067.223 where: short stacking energy: -428.157 Base-Backbone interact. energy: -2.570 local terms energy: -424.849928 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -82.530 flat angles C4'-P-C4' energy: -98.061 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -112.046 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1486.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.463086 (E_RNA) where: Base-Base interactions energy: -1065.435 where: short stacking energy: -437.293 Base-Backbone interact. energy: -2.449 local terms energy: -421.579408 where: bonds (distance) C4'-P energy: -76.305 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -86.518 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -125.037 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1369.818395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.818395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.874918 (E_RNA) where: Base-Base interactions energy: -971.688 where: short stacking energy: -380.405 Base-Backbone interact. energy: -0.734 local terms energy: -400.452428 where: bonds (distance) C4'-P energy: -82.950 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -88.781 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -100.652 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1339.375901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.375901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.936844 (E_RNA) where: Base-Base interactions energy: -986.811 where: short stacking energy: -378.053 Base-Backbone interact. energy: -0.692 local terms energy: -356.434516 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -81.410 flat angles P-C4'-P energy: -50.883 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1317.449376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.449376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.594659 (E_RNA) where: Base-Base interactions energy: -938.509 where: short stacking energy: -379.032 Base-Backbone interact. energy: -2.166 local terms energy: -385.919926 where: bonds (distance) C4'-P energy: -69.886 bonds (distance) P-C4' energy: -74.551 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -105.871 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1237.247008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.247008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.567602 (E_RNA) where: Base-Base interactions energy: -919.847 where: short stacking energy: -351.442 Base-Backbone interact. energy: -0.929 local terms energy: -327.791401 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1164.510854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.510854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.670266 (E_RNA) where: Base-Base interactions energy: -841.711 where: short stacking energy: -321.863 Base-Backbone interact. energy: -1.571 local terms energy: -337.387774 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -82.497 Dist. restrs. and SS energy: 16.159 (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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1623.170222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.112117 (E_RNA) where: Base-Base interactions energy: -1150.457 where: short stacking energy: -472.233 Base-Backbone interact. energy: -1.698 local terms energy: -471.956930 where: bonds (distance) C4'-P energy: -91.706 bonds (distance) P-C4' energy: -84.523 flat angles C4'-P-C4' energy: -94.805 flat angles P-C4'-P energy: -65.715 tors. eta vs tors. theta energy: -135.208 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1570.642430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.642430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.361198 (E_RNA) where: Base-Base interactions energy: -1129.198 where: short stacking energy: -456.600 Base-Backbone interact. energy: 0.592 local terms energy: -442.755938 where: bonds (distance) C4'-P energy: -83.615 bonds (distance) P-C4' energy: -75.422 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -63.346 tors. eta vs tors. theta energy: -121.592 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1541.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.003412 (E_RNA) where: Base-Base interactions energy: -1095.206 where: short stacking energy: -457.761 Base-Backbone interact. energy: -1.714 local terms energy: -447.084248 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -83.449 flat angles C4'-P-C4' energy: -99.106 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -138.017 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1485.409344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.409344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.389131 (E_RNA) where: Base-Base interactions energy: -1059.016 where: short stacking energy: -429.753 Base-Backbone interact. energy: -2.726 local terms energy: -424.647509 where: bonds (distance) C4'-P energy: -75.982 bonds (distance) P-C4' energy: -83.371 flat angles C4'-P-C4' energy: -88.593 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1493.164949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.164949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.079099 (E_RNA) where: Base-Base interactions energy: -1071.163 where: short stacking energy: -437.229 Base-Backbone interact. energy: -0.996 local terms energy: -421.919790 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -87.718 flat angles C4'-P-C4' energy: -96.611 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -119.947 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1433.427878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.427878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.120459 (E_RNA) where: Base-Base interactions energy: -1029.754 where: short stacking energy: -415.075 Base-Backbone interact. energy: -0.204 local terms energy: -414.162404 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -79.759 flat angles P-C4'-P energy: -68.117 tors. eta vs tors. theta energy: -118.450 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1316.968090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.968090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.117973 (E_RNA) where: Base-Base interactions energy: -938.249 where: short stacking energy: -377.449 Base-Backbone interact. energy: 1.067 local terms energy: -384.936668 where: bonds (distance) C4'-P energy: -73.850 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -77.909 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -107.094 Dist. restrs. and SS energy: 5.150 (S_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: 271 Temperature: 1.250000 Total energy: -1306.577542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.577542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.955808 (E_RNA) where: Base-Base interactions energy: -928.831 where: short stacking energy: -351.660 Base-Backbone interact. energy: -0.726 local terms energy: -380.398630 where: bonds (distance) C4'-P energy: -74.559 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -96.983 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1260.991336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.991336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.595363 (E_RNA) where: Base-Base interactions energy: -922.601 where: short stacking energy: -344.683 Base-Backbone interact. energy: -2.045 local terms energy: -339.949304 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -81.526 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. 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: -1191.285174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.285174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.726327 (E_RNA) where: Base-Base interactions energy: -885.808 where: short stacking energy: -359.408 Base-Backbone interact. energy: 3.941 local terms energy: -331.860143 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -75.313 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -97.021 Dist. restrs. and SS energy: 22.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1604.864279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.864279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.494506 (E_RNA) where: Base-Base interactions energy: -1152.172 where: short stacking energy: -467.278 Base-Backbone interact. energy: -1.492 local terms energy: -451.830419 where: bonds (distance) C4'-P energy: -80.258 bonds (distance) P-C4' energy: -90.598 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -124.860 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1586.968908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.968908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.706708 (E_RNA) where: Base-Base interactions energy: -1115.392 where: short stacking energy: -463.726 Base-Backbone interact. energy: -2.166 local terms energy: -470.149332 where: bonds (distance) C4'-P energy: -82.458 bonds (distance) P-C4' energy: -90.662 flat angles C4'-P-C4' energy: -99.519 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -133.930 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1568.834125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.834125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.388008 (E_RNA) where: Base-Base interactions energy: -1120.545 where: short stacking energy: -445.485 Base-Backbone interact. energy: 0.694 local terms energy: -449.536817 where: bonds (distance) C4'-P energy: -80.610 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -96.636 flat angles P-C4'-P energy: -68.341 tors. eta vs tors. theta energy: -133.667 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1499.730524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.730524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.342265 (E_RNA) where: Base-Base interactions energy: -1098.547 where: short stacking energy: -458.783 Base-Backbone interact. energy: -1.885 local terms energy: -402.910387 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -83.721 flat angles P-C4'-P energy: -61.763 tors. eta vs tors. theta energy: -120.904 Dist. restrs. and SS energy: 3.612 (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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1508.958193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.958193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.224267 (E_RNA) where: Base-Base interactions energy: -1083.175 where: short stacking energy: -427.296 Base-Backbone interact. energy: -0.102 local terms energy: -426.946299 where: bonds (distance) C4'-P energy: -88.727 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -124.190 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1409.251381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.251381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.881572 (E_RNA) where: Base-Base interactions energy: -1020.218 where: short stacking energy: -423.300 Base-Backbone interact. energy: -0.638 local terms energy: -398.025567 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -60.133 tors. eta vs tors. theta energy: -114.015 Dist. restrs. and SS energy: 9.630 (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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1347.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.889261 (E_RNA) where: Base-Base interactions energy: -944.573 where: short stacking energy: -387.254 Base-Backbone interact. energy: 3.340 local terms energy: -412.655945 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -81.767 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -61.131 tors. eta vs tors. theta energy: -100.034 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1287.001062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.001062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.686013 (E_RNA) where: Base-Base interactions energy: -926.673 where: short stacking energy: -378.384 Base-Backbone interact. energy: 1.480 local terms energy: -368.492714 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -77.984 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -101.908 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1230.427504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.427504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.183171 (E_RNA) where: Base-Base interactions energy: -876.153 where: short stacking energy: -337.599 Base-Backbone interact. energy: -2.019 local terms energy: -359.011977 where: bonds (distance) C4'-P energy: -79.846 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1140.928942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.928942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.895521 (E_RNA) where: Base-Base interactions energy: -816.595 where: short stacking energy: -326.594 Base-Backbone interact. energy: 0.604 local terms energy: -344.904878 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: 19.967 (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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1612.104085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.104085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.796745 (E_RNA) where: Base-Base interactions energy: -1149.473 where: short stacking energy: -474.094 Base-Backbone interact. energy: -1.798 local terms energy: -461.525578 where: bonds (distance) C4'-P energy: -82.238 bonds (distance) P-C4' energy: -79.171 flat angles C4'-P-C4' energy: -101.387 flat angles P-C4'-P energy: -74.954 tors. eta vs tors. theta energy: -123.776 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1584.560302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.166993 (E_RNA) where: Base-Base interactions energy: -1123.704 where: short stacking energy: -461.735 Base-Backbone interact. energy: -1.597 local terms energy: -459.865832 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -85.039 flat angles C4'-P-C4' energy: -100.109 flat angles P-C4'-P energy: -67.536 tors. eta vs tors. theta energy: -134.050 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1535.968324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.968324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.758778 (E_RNA) where: Base-Base interactions energy: -1091.791 where: short stacking energy: -465.070 Base-Backbone interact. energy: -1.299 local terms energy: -443.668938 where: bonds (distance) C4'-P energy: -85.827 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -95.175 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -131.965 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1513.367799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.367799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.610120 (E_RNA) where: Base-Base interactions energy: -1088.638 where: short stacking energy: -442.091 Base-Backbone interact. energy: -2.848 local terms energy: -430.124602 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -83.805 flat angles C4'-P-C4' energy: -88.717 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -128.386 Dist. restrs. and SS energy: 8.242 (S_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: 273 Temperature: 1.100000 Total energy: -1482.019350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.884311 (E_RNA) where: Base-Base interactions energy: -1063.486 where: short stacking energy: -433.420 Base-Backbone interact. energy: -1.712 local terms energy: -417.686899 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -90.426 flat angles P-C4'-P energy: -63.612 tors. eta vs tors. theta energy: -128.084 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1383.147833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.147833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.695991 (E_RNA) where: Base-Base interactions energy: -985.149 where: short stacking energy: -399.553 Base-Backbone interact. energy: -1.199 local terms energy: -401.347642 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -86.897 flat angles C4'-P-C4' energy: -85.432 flat angles P-C4'-P energy: -55.980 tors. eta vs tors. theta energy: -114.330 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1393.058167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.058167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.893932 (E_RNA) where: Base-Base interactions energy: -993.269 where: short stacking energy: -400.001 Base-Backbone interact. energy: 1.328 local terms energy: -408.953456 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -95.178 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -112.187 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1295.793904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.793904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.344899 (E_RNA) where: Base-Base interactions energy: -948.073 where: short stacking energy: -386.271 Base-Backbone interact. energy: -0.079 local terms energy: -356.193250 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -88.948 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: 8.551 (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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1232.161773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.161773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.840628 (E_RNA) where: Base-Base interactions energy: -884.354 where: short stacking energy: -344.568 Base-Backbone interact. energy: -1.773 local terms energy: -350.713968 where: bonds (distance) C4'-P energy: -69.490 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1152.936221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.936221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.253928 (E_RNA) where: Base-Base interactions energy: -825.994 where: short stacking energy: -330.359 Base-Backbone interact. energy: 0.296 local terms energy: -336.556111 where: bonds (distance) C4'-P energy: -76.254 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -91.174 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1602.553469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.553469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.633405 (E_RNA) where: Base-Base interactions energy: -1139.882 where: short stacking energy: -465.690 Base-Backbone interact. energy: -2.600 local terms energy: -461.152163 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -103.499 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -122.632 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1585.155773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.155773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.618281 (E_RNA) where: Base-Base interactions energy: -1141.341 where: short stacking energy: -479.397 Base-Backbone interact. energy: -1.025 local terms energy: -445.251664 where: bonds (distance) C4'-P energy: -84.548 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -60.175 tors. eta vs tors. theta energy: -139.688 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1521.497147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.497147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.333809 (E_RNA) where: Base-Base interactions energy: -1106.994 where: short stacking energy: -438.503 Base-Backbone interact. energy: -2.384 local terms energy: -412.955658 where: bonds (distance) C4'-P energy: -81.023 bonds (distance) P-C4' energy: -77.490 flat angles C4'-P-C4' energy: -81.349 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -122.310 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1495.136345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.136345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.793305 (E_RNA) where: Base-Base interactions energy: -1073.818 where: short stacking energy: -436.696 Base-Backbone interact. energy: -2.016 local terms energy: -424.960137 where: bonds (distance) C4'-P energy: -76.410 bonds (distance) P-C4' energy: -75.079 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -54.782 tors. eta vs tors. theta energy: -128.410 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1492.594258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.594258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.912030 (E_RNA) where: Base-Base interactions energy: -1048.169 where: short stacking energy: -432.486 Base-Backbone interact. energy: -2.962 local terms energy: -444.781773 where: bonds (distance) C4'-P energy: -77.281 bonds (distance) P-C4' energy: -79.479 flat angles C4'-P-C4' energy: -94.977 flat angles P-C4'-P energy: -69.236 tors. eta vs tors. theta energy: -123.809 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1401.831269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.831269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.063251 (E_RNA) where: Base-Base interactions energy: -985.975 where: short stacking energy: -398.266 Base-Backbone interact. energy: -1.876 local terms energy: -419.211592 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -85.479 flat angles C4'-P-C4' energy: -89.437 flat angles P-C4'-P energy: -60.561 tors. eta vs tors. theta energy: -113.680 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1393.401613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.401613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.564659 (E_RNA) where: Base-Base interactions energy: -1006.240 where: short stacking energy: -394.753 Base-Backbone interact. energy: -1.604 local terms energy: -390.720070 where: bonds (distance) C4'-P energy: -76.678 bonds (distance) P-C4' energy: -84.613 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -103.625 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1317.070834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.070834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.763408 (E_RNA) where: Base-Base interactions energy: -949.666 where: short stacking energy: -381.011 Base-Backbone interact. energy: -1.331 local terms energy: -377.765688 where: bonds (distance) C4'-P energy: -72.647 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -81.246 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -107.937 Dist. restrs. and SS energy: 11.693 (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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1237.802119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.802119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.073713 (E_RNA) where: Base-Base interactions energy: -885.690 where: short stacking energy: -332.308 Base-Backbone interact. energy: -1.562 local terms energy: -354.821496 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -79.599 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -89.363 Dist. restrs. and SS energy: 4.272 (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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1105.050337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.050337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.101736 (E_RNA) where: Base-Base interactions energy: -798.568 where: short stacking energy: -309.393 Base-Backbone interact. energy: -2.255 local terms energy: -314.278767 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 10.051 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1610.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.683985 (E_RNA) where: Base-Base interactions energy: -1147.123 where: short stacking energy: -475.901 Base-Backbone interact. energy: -3.398 local terms energy: -460.163119 where: bonds (distance) C4'-P energy: -80.173 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -104.118 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -132.567 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1583.241243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.241243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.304241 (E_RNA) where: Base-Base interactions energy: -1127.206 where: short stacking energy: -439.676 Base-Backbone interact. energy: 0.183 local terms energy: -457.280952 where: bonds (distance) C4'-P energy: -80.720 bonds (distance) P-C4' energy: -83.075 flat angles C4'-P-C4' energy: -84.811 flat angles P-C4'-P energy: -69.948 tors. eta vs tors. theta energy: -138.727 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1545.022127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.022127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.658288 (E_RNA) where: Base-Base interactions energy: -1110.231 where: short stacking energy: -452.230 Base-Backbone interact. energy: -3.210 local terms energy: -433.217756 where: bonds (distance) C4'-P energy: -75.220 bonds (distance) P-C4' energy: -84.582 flat angles C4'-P-C4' energy: -88.997 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -127.915 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1521.090808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.573735 (E_RNA) where: Base-Base interactions energy: -1089.608 where: short stacking energy: -453.751 Base-Backbone interact. energy: 1.475 local terms energy: -437.441226 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -92.904 flat angles P-C4'-P energy: -68.375 tors. eta vs tors. theta energy: -132.206 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1494.111469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.111469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.162753 (E_RNA) where: Base-Base interactions energy: -1078.992 where: short stacking energy: -437.982 Base-Backbone interact. energy: 1.396 local terms energy: -418.567022 where: bonds (distance) C4'-P energy: -72.774 bonds (distance) P-C4' energy: -68.633 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -131.204 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1420.970798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.970798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.988881 (E_RNA) where: Base-Base interactions energy: -1015.195 where: short stacking energy: -396.565 Base-Backbone interact. energy: -1.842 local terms energy: -412.951203 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -89.876 flat angles P-C4'-P energy: -58.845 tors. eta vs tors. theta energy: -112.496 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1358.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.436964 (E_RNA) where: Base-Base interactions energy: -997.077 where: short stacking energy: -398.346 Base-Backbone interact. energy: 3.118 local terms energy: -367.478325 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: 2.512 (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: 275 Temperature: 1.250000 Total energy: -1323.090123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.090123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.202940 (E_RNA) where: Base-Base interactions energy: -957.441 where: short stacking energy: -393.115 Base-Backbone interact. energy: 0.525 local terms energy: -373.286776 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -90.321 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -116.212 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1227.733935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.733935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.560462 (E_RNA) where: Base-Base interactions energy: -877.968 where: short stacking energy: -352.034 Base-Backbone interact. energy: -2.856 local terms energy: -358.736455 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -77.514 flat angles P-C4'-P energy: -56.984 tors. eta vs tors. theta energy: -91.366 Dist. restrs. and SS energy: 11.827 (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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1183.110585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.110585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.620241 (E_RNA) where: Base-Base interactions energy: -849.365 where: short stacking energy: -323.591 Base-Backbone interact. energy: 2.047 local terms energy: -342.301438 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -75.300 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -83.248 Dist. restrs. and SS energy: 6.510 (S_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: 276 Temperature: 0.900000 Total energy: -1627.398550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.398550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.181751 (E_RNA) where: Base-Base interactions energy: -1168.729 where: short stacking energy: -484.006 Base-Backbone interact. energy: -1.179 local terms energy: -458.274030 where: bonds (distance) C4'-P energy: -80.825 bonds (distance) P-C4' energy: -78.381 flat angles C4'-P-C4' energy: -91.417 flat angles P-C4'-P energy: -75.407 tors. eta vs tors. theta energy: -132.246 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1596.024537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.024537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.673153 (E_RNA) where: Base-Base interactions energy: -1132.967 where: short stacking energy: -467.036 Base-Backbone interact. energy: 1.744 local terms energy: -467.449629 where: bonds (distance) C4'-P energy: -86.336 bonds (distance) P-C4' energy: -83.434 flat angles C4'-P-C4' energy: -95.307 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -136.267 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1554.507803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.507803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.890911 (E_RNA) where: Base-Base interactions energy: -1100.087 where: short stacking energy: -455.755 Base-Backbone interact. energy: -0.806 local terms energy: -454.997901 where: bonds (distance) C4'-P energy: -78.888 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -98.667 flat angles P-C4'-P energy: -68.260 tors. eta vs tors. theta energy: -126.696 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1506.133492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.133492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.474700 (E_RNA) where: Base-Base interactions energy: -1094.062 where: short stacking energy: -450.005 Base-Backbone interact. energy: -2.036 local terms energy: -417.376754 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -97.121 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -126.273 Dist. restrs. and SS energy: 7.341 (S_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: 276 Temperature: 1.100000 Total energy: -1487.371505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.371505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.944628 (E_RNA) where: Base-Base interactions energy: -1048.043 where: short stacking energy: -437.160 Base-Backbone interact. energy: 4.062 local terms energy: -444.963671 where: bonds (distance) C4'-P energy: -82.861 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -91.054 flat angles P-C4'-P energy: -60.799 tors. eta vs tors. theta energy: -126.067 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1424.709392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.709392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.035630 (E_RNA) where: Base-Base interactions energy: -1041.213 where: short stacking energy: -410.476 Base-Backbone interact. energy: -1.229 local terms energy: -384.592812 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -80.481 flat angles C4'-P-C4' energy: -77.815 flat angles P-C4'-P energy: -56.620 tors. eta vs tors. theta energy: -106.754 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1394.707382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.707382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.892676 (E_RNA) where: Base-Base interactions energy: -1001.458 where: short stacking energy: -409.183 Base-Backbone interact. energy: -2.480 local terms energy: -394.955080 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -115.659 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1301.432992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.432992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.571096 (E_RNA) where: Base-Base interactions energy: -921.058 where: short stacking energy: -355.790 Base-Backbone interact. energy: 0.874 local terms energy: -389.386628 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -78.647 flat angles C4'-P-C4' energy: -84.924 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -104.647 Dist. restrs. and SS energy: 8.138 (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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1250.058606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.058606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.942466 (E_RNA) where: Base-Base interactions energy: -890.097 where: short stacking energy: -350.889 Base-Backbone interact. energy: -1.004 local terms energy: -365.841121 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -101.061 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1174.677440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.677440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.911059 (E_RNA) where: Base-Base interactions energy: -858.885 where: short stacking energy: -342.246 Base-Backbone interact. energy: -3.313 local terms energy: -324.713562 where: bonds (distance) C4'-P energy: -68.352 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -102.562 Dist. restrs. and SS energy: 12.234 (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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1621.765503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.765503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.227223 (E_RNA) where: Base-Base interactions energy: -1145.399 where: short stacking energy: -481.657 Base-Backbone interact. energy: -2.064 local terms energy: -475.764748 where: bonds (distance) C4'-P energy: -90.612 bonds (distance) P-C4' energy: -83.641 flat angles C4'-P-C4' energy: -103.513 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -133.837 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1592.855144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.855144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.441261 (E_RNA) where: Base-Base interactions energy: -1134.727 where: short stacking energy: -473.595 Base-Backbone interact. energy: -1.244 local terms energy: -458.470627 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -99.749 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -127.749 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1567.734199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.734199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.571136 (E_RNA) where: Base-Base interactions energy: -1129.876 where: short stacking energy: -471.354 Base-Backbone interact. energy: -0.817 local terms energy: -440.878354 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -97.917 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -125.936 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1519.935690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.935690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.763533 (E_RNA) where: Base-Base interactions energy: -1090.423 where: short stacking energy: -426.441 Base-Backbone interact. energy: -0.268 local terms energy: -430.072683 where: bonds (distance) C4'-P energy: -80.897 bonds (distance) P-C4' energy: -75.650 flat angles C4'-P-C4' energy: -85.260 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -124.015 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1471.838486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.838486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.121446 (E_RNA) where: Base-Base interactions energy: -1055.769 where: short stacking energy: -424.122 Base-Backbone interact. energy: -1.387 local terms energy: -415.965259 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -78.305 flat angles C4'-P-C4' energy: -94.421 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -116.511 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1447.908689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.908689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.057917 (E_RNA) where: Base-Base interactions energy: -1050.620 where: short stacking energy: -395.857 Base-Backbone interact. energy: 1.852 local terms energy: -400.290161 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -96.374 flat angles P-C4'-P energy: -58.697 tors. eta vs tors. theta energy: -106.295 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1326.033004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.033004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.552930 (E_RNA) where: Base-Base interactions energy: -938.493 where: short stacking energy: -382.208 Base-Backbone interact. energy: 0.598 local terms energy: -394.658720 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -81.887 flat angles P-C4'-P energy: -60.999 tors. eta vs tors. theta energy: -112.702 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1354.986697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.986697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.990483 (E_RNA) where: Base-Base interactions energy: -962.263 where: short stacking energy: -381.625 Base-Backbone interact. energy: 3.051 local terms energy: -396.778230 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -84.944 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -107.070 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1225.949210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.949210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.443704 (E_RNA) where: Base-Base interactions energy: -890.282 where: short stacking energy: -367.999 Base-Backbone interact. energy: -2.031 local terms energy: -338.130724 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -79.405 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -91.587 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1192.494992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.494992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.476985 (E_RNA) where: Base-Base interactions energy: -862.745 where: short stacking energy: -337.423 Base-Backbone interact. energy: -1.151 local terms energy: -341.580262 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -78.755 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -100.363 Dist. restrs. and SS energy: 12.982 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1601.203711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.203711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.742776 (E_RNA) where: Base-Base interactions energy: -1140.621 where: short stacking energy: -465.328 Base-Backbone interact. energy: -3.552 local terms energy: -457.569242 where: bonds (distance) C4'-P energy: -84.198 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -97.732 flat angles P-C4'-P energy: -60.300 tors. eta vs tors. theta energy: -128.942 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1596.706874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.706874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.710641 (E_RNA) where: Base-Base interactions energy: -1148.979 where: short stacking energy: -451.875 Base-Backbone interact. energy: -2.124 local terms energy: -446.607949 where: bonds (distance) C4'-P energy: -87.773 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -95.552 flat angles P-C4'-P energy: -75.157 tors. eta vs tors. theta energy: -122.823 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: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1558.819223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.819223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.380996 (E_RNA) where: Base-Base interactions energy: -1114.763 where: short stacking energy: -430.972 Base-Backbone interact. energy: -1.127 local terms energy: -443.491047 where: bonds (distance) C4'-P energy: -73.446 bonds (distance) P-C4' energy: -90.072 flat angles C4'-P-C4' energy: -101.827 flat angles P-C4'-P energy: -56.618 tors. eta vs tors. theta energy: -121.529 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1534.275198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.275198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.232916 (E_RNA) where: Base-Base interactions energy: -1095.001 where: short stacking energy: -439.946 Base-Backbone interact. energy: -1.739 local terms energy: -443.493282 where: bonds (distance) C4'-P energy: -86.764 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -101.674 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -127.362 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1499.876940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.876940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.711831 (E_RNA) where: Base-Base interactions energy: -1067.124 where: short stacking energy: -427.732 Base-Backbone interact. energy: 0.479 local terms energy: -434.066771 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -83.864 flat angles C4'-P-C4' energy: -92.226 flat angles P-C4'-P energy: -72.295 tors. eta vs tors. theta energy: -116.913 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1433.001559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.001559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.799769 (E_RNA) where: Base-Base interactions energy: -1036.584 where: short stacking energy: -417.652 Base-Backbone interact. energy: -0.608 local terms energy: -403.607842 where: bonds (distance) C4'-P energy: -62.600 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -55.155 tors. eta vs tors. theta energy: -115.622 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1330.060524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.060524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.150858 (E_RNA) where: Base-Base interactions energy: -962.928 where: short stacking energy: -366.067 Base-Backbone interact. energy: -0.330 local terms energy: -374.892501 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -80.326 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -100.605 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1306.718571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.718571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.725680 (E_RNA) where: Base-Base interactions energy: -944.871 where: short stacking energy: -393.464 Base-Backbone interact. energy: -0.966 local terms energy: -363.888976 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -65.634 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -107.011 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1199.706243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.706243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.629654 (E_RNA) where: Base-Base interactions energy: -878.324 where: short stacking energy: -352.594 Base-Backbone interact. energy: -2.256 local terms energy: -332.049101 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -88.080 Dist. restrs. and SS energy: 12.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1217.206704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.206704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.693764 (E_RNA) where: Base-Base interactions energy: -892.308 where: short stacking energy: -363.362 Base-Backbone interact. energy: 1.043 local terms energy: -332.428903 where: bonds (distance) C4'-P energy: -70.826 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -91.847 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1611.777011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.777011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.571651 (E_RNA) where: Base-Base interactions energy: -1135.461 where: short stacking energy: -470.539 Base-Backbone interact. energy: 0.029 local terms energy: -477.138844 where: bonds (distance) C4'-P energy: -82.998 bonds (distance) P-C4' energy: -82.160 flat angles C4'-P-C4' energy: -108.876 flat angles P-C4'-P energy: -65.528 tors. eta vs tors. theta energy: -137.577 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1595.481764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.481764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.413252 (E_RNA) where: Base-Base interactions energy: -1146.062 where: short stacking energy: -479.032 Base-Backbone interact. energy: -1.529 local terms energy: -448.822117 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -65.817 tors. eta vs tors. theta energy: -129.582 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: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1541.809803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.809803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.419400 (E_RNA) where: Base-Base interactions energy: -1099.168 where: short stacking energy: -449.366 Base-Backbone interact. energy: -1.505 local terms energy: -441.746625 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -89.898 flat angles C4'-P-C4' energy: -92.444 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -119.274 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1545.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.789591 (E_RNA) where: Base-Base interactions energy: -1122.663 where: short stacking energy: -455.547 Base-Backbone interact. energy: 0.510 local terms energy: -426.636757 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -84.137 flat angles P-C4'-P energy: -57.536 tors. eta vs tors. theta energy: -127.183 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1463.592830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.592830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.840658 (E_RNA) where: Base-Base interactions energy: -1054.263 where: short stacking energy: -425.351 Base-Backbone interact. energy: -0.708 local terms energy: -411.870336 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -63.175 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1397.510926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.510926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.681651 (E_RNA) where: Base-Base interactions energy: -1032.207 where: short stacking energy: -426.325 Base-Backbone interact. energy: 1.284 local terms energy: -367.758792 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -88.916 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -102.812 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1335.978431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.978431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.681364 (E_RNA) where: Base-Base interactions energy: -941.569 where: short stacking energy: -374.031 Base-Backbone interact. energy: 0.672 local terms energy: -402.784491 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -72.379 flat angles C4'-P-C4' energy: -96.593 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -102.422 Dist. restrs. and SS energy: 7.703 (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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1328.834945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.834945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.913924 (E_RNA) where: Base-Base interactions energy: -948.648 where: short stacking energy: -377.104 Base-Backbone interact. energy: -3.124 local terms energy: -381.142270 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -64.409 tors. eta vs tors. theta energy: -103.469 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1228.606030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.804080 (E_RNA) where: Base-Base interactions energy: -873.344 where: short stacking energy: -352.102 Base-Backbone interact. energy: -2.182 local terms energy: -356.278335 where: bonds (distance) C4'-P energy: -68.000 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -94.066 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1236.236281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.236281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.854674 (E_RNA) where: Base-Base interactions energy: -909.474 where: short stacking energy: -370.805 Base-Backbone interact. energy: 0.920 local terms energy: -337.300478 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: 9.618 (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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1633.563363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.563363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.942623 (E_RNA) where: Base-Base interactions energy: -1159.827 where: short stacking energy: -470.556 Base-Backbone interact. energy: -0.283 local terms energy: -474.833302 where: bonds (distance) C4'-P energy: -87.320 bonds (distance) P-C4' energy: -91.442 flat angles C4'-P-C4' energy: -101.945 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -130.372 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1577.056521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.056521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.917012 (E_RNA) where: Base-Base interactions energy: -1119.172 where: short stacking energy: -454.772 Base-Backbone interact. energy: -1.124 local terms energy: -457.620890 where: bonds (distance) C4'-P energy: -85.310 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -75.544 tors. eta vs tors. theta energy: -130.093 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1545.720446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.720446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.571638 (E_RNA) where: Base-Base interactions energy: -1098.600 where: short stacking energy: -456.627 Base-Backbone interact. energy: -1.653 local terms energy: -447.318738 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -81.121 flat angles C4'-P-C4' energy: -91.016 flat angles P-C4'-P energy: -70.234 tors. eta vs tors. theta energy: -128.676 Dist. restrs. and SS energy: 1.851 (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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1516.204700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.204700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.187256 (E_RNA) where: Base-Base interactions energy: -1086.727 where: short stacking energy: -443.219 Base-Backbone interact. energy: -1.407 local terms energy: -430.054051 where: bonds (distance) C4'-P energy: -78.950 bonds (distance) P-C4' energy: -69.711 flat angles C4'-P-C4' energy: -98.135 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -125.467 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1506.045387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.045387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.276140 (E_RNA) where: Base-Base interactions energy: -1088.469 where: short stacking energy: -447.591 Base-Backbone interact. energy: -2.919 local terms energy: -420.887941 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -78.077 flat angles C4'-P-C4' energy: -81.205 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -125.829 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1436.090466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.090466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.643484 (E_RNA) where: Base-Base interactions energy: -1043.906 where: short stacking energy: -422.837 Base-Backbone interact. energy: 2.561 local terms energy: -403.298579 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -77.515 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -105.317 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1334.154959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.154959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.192930 (E_RNA) where: Base-Base interactions energy: -946.037 where: short stacking energy: -386.135 Base-Backbone interact. energy: -2.921 local terms energy: -392.234576 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -68.606 flat angles C4'-P-C4' energy: -91.519 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -108.706 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1302.014043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.014043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.433400 (E_RNA) where: Base-Base interactions energy: -929.539 where: short stacking energy: -388.628 Base-Backbone interact. energy: -1.513 local terms energy: -378.382083 where: bonds (distance) C4'-P energy: -63.972 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -108.881 Dist. restrs. and SS energy: 7.419 (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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1259.008363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.008363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.631161 (E_RNA) where: Base-Base interactions energy: -895.167 where: short stacking energy: -369.100 Base-Backbone interact. energy: 0.136 local terms energy: -374.599997 where: bonds (distance) C4'-P energy: -77.101 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -103.829 Dist. restrs. and SS energy: 10.623 (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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1208.299666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.299666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.491598 (E_RNA) where: Base-Base interactions energy: -880.013 where: short stacking energy: -330.316 Base-Backbone interact. energy: 0.621 local terms energy: -338.099116 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -81.341 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -87.356 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1618.253293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.253293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.122806 (E_RNA) where: Base-Base interactions energy: -1157.602 where: short stacking energy: -473.696 Base-Backbone interact. energy: 3.023 local terms energy: -464.543616 where: bonds (distance) C4'-P energy: -85.411 bonds (distance) P-C4' energy: -85.902 flat angles C4'-P-C4' energy: -100.400 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -125.896 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1585.545166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.545166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.698253 (E_RNA) where: Base-Base interactions energy: -1127.610 where: short stacking energy: -474.250 Base-Backbone interact. energy: -1.253 local terms energy: -457.835533 where: bonds (distance) C4'-P energy: -74.655 bonds (distance) P-C4' energy: -88.587 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -62.079 tors. eta vs tors. theta energy: -133.735 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1546.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.437442 (E_RNA) where: Base-Base interactions energy: -1091.356 where: short stacking energy: -452.624 Base-Backbone interact. energy: 1.935 local terms energy: -458.016540 where: bonds (distance) C4'-P energy: -86.229 bonds (distance) P-C4' energy: -82.163 flat angles C4'-P-C4' energy: -98.039 flat angles P-C4'-P energy: -60.026 tors. eta vs tors. theta energy: -131.559 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1510.958594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.958594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.369396 (E_RNA) where: Base-Base interactions energy: -1074.108 where: short stacking energy: -450.011 Base-Backbone interact. energy: -1.508 local terms energy: -437.752996 where: bonds (distance) C4'-P energy: -78.585 bonds (distance) P-C4' energy: -79.996 flat angles C4'-P-C4' energy: -94.891 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -121.436 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1458.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.733264 (E_RNA) where: Base-Base interactions energy: -1063.834 where: short stacking energy: -427.186 Base-Backbone interact. energy: -2.530 local terms energy: -396.369654 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -118.631 Dist. restrs. and SS energy: 3.845 (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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1420.580617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.580617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.870125 (E_RNA) where: Base-Base interactions energy: -1026.169 where: short stacking energy: -411.750 Base-Backbone interact. energy: -0.458 local terms energy: -395.242987 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -78.677 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -118.220 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1313.362048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.362048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.715856 (E_RNA) where: Base-Base interactions energy: -927.990 where: short stacking energy: -374.024 Base-Backbone interact. energy: 0.759 local terms energy: -391.485463 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -100.885 Dist. restrs. and SS energy: 5.354 (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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1291.691505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.691505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.505023 (E_RNA) where: Base-Base interactions energy: -926.453 where: short stacking energy: -374.448 Base-Backbone interact. energy: 3.302 local terms energy: -376.353266 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -75.408 flat angles C4'-P-C4' energy: -86.097 flat angles P-C4'-P energy: -54.519 tors. eta vs tors. theta energy: -102.152 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1239.951405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.951405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.166060 (E_RNA) where: Base-Base interactions energy: -879.001 where: short stacking energy: -371.017 Base-Backbone interact. energy: -1.509 local terms energy: -366.656187 where: bonds (distance) C4'-P energy: -69.836 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -73.540 flat angles P-C4'-P energy: -66.649 tors. eta vs tors. theta energy: -100.909 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1250.066533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.066533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.993424 (E_RNA) where: Base-Base interactions energy: -900.188 where: short stacking energy: -359.477 Base-Backbone interact. energy: 0.774 local terms energy: -357.579966 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -107.313 Dist. restrs. and SS energy: 6.927 (S_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: 282 Temperature: 0.900000 Total energy: -1618.355556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.355556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.938550 (E_RNA) where: Base-Base interactions energy: -1179.800 where: short stacking energy: -468.390 Base-Backbone interact. energy: -1.018 local terms energy: -439.120940 where: bonds (distance) C4'-P energy: -75.221 bonds (distance) P-C4' energy: -77.112 flat angles C4'-P-C4' energy: -94.310 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -126.034 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1586.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.372678 (E_RNA) where: Base-Base interactions energy: -1125.928 where: short stacking energy: -453.403 Base-Backbone interact. energy: -0.442 local terms energy: -462.002281 where: bonds (distance) C4'-P energy: -82.017 bonds (distance) P-C4' energy: -83.184 flat angles C4'-P-C4' energy: -99.188 flat angles P-C4'-P energy: -70.907 tors. eta vs tors. theta energy: -126.707 Dist. restrs. and SS energy: 1.611 (S_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: 282 Temperature: 1.000000 Total energy: -1533.738865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.738865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.991621 (E_RNA) where: Base-Base interactions energy: -1110.662 where: short stacking energy: -462.606 Base-Backbone interact. energy: -1.780 local terms energy: -423.549446 where: bonds (distance) C4'-P energy: -77.978 bonds (distance) P-C4' energy: -77.281 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -125.818 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1522.917039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.917039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.348136 (E_RNA) where: Base-Base interactions energy: -1087.684 where: short stacking energy: -463.569 Base-Backbone interact. energy: -1.177 local terms energy: -438.486641 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -78.721 flat angles C4'-P-C4' energy: -96.325 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -133.708 Dist. restrs. and SS energy: 4.431 (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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1483.223207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.223207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.456375 (E_RNA) where: Base-Base interactions energy: -1077.721 where: short stacking energy: -434.392 Base-Backbone interact. energy: 1.165 local terms energy: -415.900148 where: bonds (distance) C4'-P energy: -77.931 bonds (distance) P-C4' energy: -73.179 flat angles C4'-P-C4' energy: -94.157 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -120.161 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1441.442599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.442599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.329072 (E_RNA) where: Base-Base interactions energy: -1036.636 where: short stacking energy: -406.701 Base-Backbone interact. energy: -0.559 local terms energy: -406.134757 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -82.283 flat angles C4'-P-C4' energy: -84.040 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -111.188 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1323.465336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.465336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.816044 (E_RNA) where: Base-Base interactions energy: -945.673 where: short stacking energy: -395.296 Base-Backbone interact. energy: -0.956 local terms energy: -385.186945 where: bonds (distance) C4'-P energy: -69.341 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -63.597 tors. eta vs tors. theta energy: -104.714 Dist. restrs. and SS energy: 8.351 (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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1315.931859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.931859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.721700 (E_RNA) where: Base-Base interactions energy: -946.994 where: short stacking energy: -384.940 Base-Backbone interact. energy: -1.231 local terms energy: -373.496331 where: bonds (distance) C4'-P energy: -73.371 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -100.961 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1194.660953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.660953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.001551 (E_RNA) where: Base-Base interactions energy: -857.644 where: short stacking energy: -338.783 Base-Backbone interact. energy: -1.989 local terms energy: -342.368502 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -72.960 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: 7.341 (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: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1196.805271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.805271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.722719 (E_RNA) where: Base-Base interactions energy: -875.036 where: short stacking energy: -331.525 Base-Backbone interact. energy: -1.507 local terms energy: -326.179427 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -73.009 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1604.947202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.947202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.514204 (E_RNA) where: Base-Base interactions energy: -1144.540 where: short stacking energy: -459.169 Base-Backbone interact. energy: 3.011 local terms energy: -464.985286 where: bonds (distance) C4'-P energy: -91.622 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -97.658 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1598.848894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.848894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.143027 (E_RNA) where: Base-Base interactions energy: -1143.277 where: short stacking energy: -463.008 Base-Backbone interact. energy: -1.315 local terms energy: -455.550493 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -106.990 flat angles P-C4'-P energy: -76.046 tors. eta vs tors. theta energy: -123.720 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1551.573885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.573885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.273118 (E_RNA) where: Base-Base interactions energy: -1103.248 where: short stacking energy: -451.180 Base-Backbone interact. energy: -2.083 local terms energy: -447.942445 where: bonds (distance) C4'-P energy: -78.922 bonds (distance) P-C4' energy: -91.442 flat angles C4'-P-C4' energy: -84.916 flat angles P-C4'-P energy: -69.018 tors. eta vs tors. theta energy: -123.644 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1553.654669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.654669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.502630 (E_RNA) where: Base-Base interactions energy: -1109.709 where: short stacking energy: -465.269 Base-Backbone interact. energy: -1.903 local terms energy: -447.890781 where: bonds (distance) C4'-P energy: -74.394 bonds (distance) P-C4' energy: -84.556 flat angles C4'-P-C4' energy: -96.475 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -132.874 Dist. restrs. and SS energy: 5.848 (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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1515.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.285889 (E_RNA) where: Base-Base interactions energy: -1094.037 where: short stacking energy: -419.358 Base-Backbone interact. energy: -0.903 local terms energy: -425.345907 where: bonds (distance) C4'-P energy: -72.041 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -90.460 flat angles P-C4'-P energy: -62.243 tors. eta vs tors. theta energy: -122.434 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1424.451831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.451831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.042701 (E_RNA) where: Base-Base interactions energy: -1027.470 where: short stacking energy: -382.326 Base-Backbone interact. energy: -1.502 local terms energy: -397.071281 where: bonds (distance) C4'-P energy: -73.340 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -91.554 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -104.561 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1265.297151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.297151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.254767 (E_RNA) where: Base-Base interactions energy: -909.122 where: short stacking energy: -356.371 Base-Backbone interact. energy: -1.638 local terms energy: -361.494393 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -84.091 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -93.937 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1282.799941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.072831 (E_RNA) where: Base-Base interactions energy: -903.695 where: short stacking energy: -363.509 Base-Backbone interact. energy: -1.099 local terms energy: -386.278641 where: bonds (distance) C4'-P energy: -81.095 bonds (distance) P-C4' energy: -74.938 flat angles C4'-P-C4' energy: -86.145 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -103.914 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1253.789795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.789795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.051799 (E_RNA) where: Base-Base interactions energy: -900.693 where: short stacking energy: -352.044 Base-Backbone interact. energy: 2.146 local terms energy: -358.505138 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -95.387 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1158.246771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.246771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.119079 (E_RNA) where: Base-Base interactions energy: -855.655 where: short stacking energy: -335.967 Base-Backbone interact. energy: -2.698 local terms energy: -310.765977 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -85.451 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 10.872 (S_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: 284 Temperature: 0.900000 Total energy: -1608.996281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.996281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.309347 (E_RNA) where: Base-Base interactions energy: -1145.127 where: short stacking energy: -468.825 Base-Backbone interact. energy: 2.081 local terms energy: -467.262931 where: bonds (distance) C4'-P energy: -95.075 bonds (distance) P-C4' energy: -78.962 flat angles C4'-P-C4' energy: -101.206 flat angles P-C4'-P energy: -71.449 tors. eta vs tors. theta energy: -120.570 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1572.098638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.098638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.286731 (E_RNA) where: Base-Base interactions energy: -1110.134 where: short stacking energy: -449.513 Base-Backbone interact. energy: -2.770 local terms energy: -460.382914 where: bonds (distance) C4'-P energy: -80.980 bonds (distance) P-C4' energy: -88.651 flat angles C4'-P-C4' energy: -93.972 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -125.868 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: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1520.177816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.177816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.318738 (E_RNA) where: Base-Base interactions energy: -1097.684 where: short stacking energy: -443.330 Base-Backbone interact. energy: -1.093 local terms energy: -423.542221 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -95.927 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -117.822 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1535.061513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.061513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.544998 (E_RNA) where: Base-Base interactions energy: -1090.092 where: short stacking energy: -447.054 Base-Backbone interact. energy: -1.219 local terms energy: -447.234420 where: bonds (distance) C4'-P energy: -87.713 bonds (distance) P-C4' energy: -78.687 flat angles C4'-P-C4' energy: -95.558 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -122.611 Dist. restrs. and SS energy: 3.483 (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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1486.438902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.438902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.455169 (E_RNA) where: Base-Base interactions energy: -1085.547 where: short stacking energy: -430.426 Base-Backbone interact. energy: -1.838 local terms energy: -401.070164 where: bonds (distance) C4'-P energy: -86.932 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -108.489 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1404.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.411892 (E_RNA) where: Base-Base interactions energy: -996.735 where: short stacking energy: -406.777 Base-Backbone interact. energy: 1.851 local terms energy: -414.527545 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -89.222 flat angles P-C4'-P energy: -59.198 tors. eta vs tors. theta energy: -118.740 Dist. restrs. and SS energy: 5.135 (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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1340.711875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.711875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.881480 (E_RNA) where: Base-Base interactions energy: -945.424 where: short stacking energy: -391.203 Base-Backbone interact. energy: 1.314 local terms energy: -407.771102 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -77.673 flat angles C4'-P-C4' energy: -80.281 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -115.902 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1253.610427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.610427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.112057 (E_RNA) where: Base-Base interactions energy: -896.142 where: short stacking energy: -367.485 Base-Backbone interact. energy: -1.056 local terms energy: -369.914113 where: bonds (distance) C4'-P energy: -71.708 bonds (distance) P-C4' energy: -73.388 flat angles C4'-P-C4' energy: -80.145 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -100.853 Dist. restrs. and SS energy: 13.502 (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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1269.955141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.955141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.279068 (E_RNA) where: Base-Base interactions energy: -889.855 where: short stacking energy: -351.020 Base-Backbone interact. energy: 0.511 local terms energy: -386.934794 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -84.788 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -98.955 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1154.302288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.302288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.816038 (E_RNA) where: Base-Base interactions energy: -856.062 where: short stacking energy: -326.290 Base-Backbone interact. energy: 1.297 local terms energy: -309.050895 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 9.514 (S_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: 285 Temperature: 0.900000 Total energy: -1614.746222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.746222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.997214 (E_RNA) where: Base-Base interactions energy: -1143.601 where: short stacking energy: -458.386 Base-Backbone interact. energy: -1.032 local terms energy: -471.363671 where: bonds (distance) C4'-P energy: -96.609 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -94.368 flat angles P-C4'-P energy: -68.150 tors. eta vs tors. theta energy: -120.264 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: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1562.753846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.753846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.791698 (E_RNA) where: Base-Base interactions energy: -1112.656 where: short stacking energy: -448.745 Base-Backbone interact. energy: -1.814 local terms energy: -449.321705 where: bonds (distance) C4'-P energy: -73.339 bonds (distance) P-C4' energy: -90.496 flat angles C4'-P-C4' energy: -95.147 flat angles P-C4'-P energy: -66.066 tors. eta vs tors. theta energy: -124.273 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1533.295478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.295478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.874770 (E_RNA) where: Base-Base interactions energy: -1084.325 where: short stacking energy: -444.921 Base-Backbone interact. energy: -1.622 local terms energy: -448.928257 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -89.480 flat angles C4'-P-C4' energy: -91.255 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -126.737 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1531.454979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.454979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.266875 (E_RNA) where: Base-Base interactions energy: -1100.497 where: short stacking energy: -463.430 Base-Backbone interact. energy: 2.416 local terms energy: -435.185286 where: bonds (distance) C4'-P energy: -75.989 bonds (distance) P-C4' energy: -80.969 flat angles C4'-P-C4' energy: -96.388 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -125.635 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1465.563023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.563023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.448798 (E_RNA) where: Base-Base interactions energy: -1045.849 where: short stacking energy: -412.559 Base-Backbone interact. energy: -0.480 local terms energy: -427.119574 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -82.653 flat angles C4'-P-C4' energy: -95.527 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -117.707 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1373.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.317262 (E_RNA) where: Base-Base interactions energy: -981.359 where: short stacking energy: -393.177 Base-Backbone interact. energy: -0.809 local terms energy: -398.148551 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -78.006 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -113.937 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1359.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.977542 (E_RNA) where: Base-Base interactions energy: -964.885 where: short stacking energy: -373.245 Base-Backbone interact. energy: -2.100 local terms energy: -396.992478 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -95.508 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -112.516 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1261.942451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.942451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.484181 (E_RNA) where: Base-Base interactions energy: -907.725 where: short stacking energy: -342.335 Base-Backbone interact. energy: -0.850 local terms energy: -358.909465 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -87.531 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: 5.542 (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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1258.175453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.175453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.536360 (E_RNA) where: Base-Base interactions energy: -904.769 where: short stacking energy: -343.246 Base-Backbone interact. energy: -2.601 local terms energy: -355.166868 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -77.638 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -97.496 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1148.341478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.341478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.000645 (E_RNA) where: Base-Base interactions energy: -812.981 where: short stacking energy: -313.045 Base-Backbone interact. energy: -0.309 local terms energy: -342.710903 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1593.846021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.846021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.929410 (E_RNA) where: Base-Base interactions energy: -1135.293 where: short stacking energy: -461.849 Base-Backbone interact. energy: -0.149 local terms energy: -459.487978 where: bonds (distance) C4'-P energy: -97.597 bonds (distance) P-C4' energy: -88.621 flat angles C4'-P-C4' energy: -92.769 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -115.262 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: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1573.269868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.269868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.751867 (E_RNA) where: Base-Base interactions energy: -1122.073 where: short stacking energy: -449.033 Base-Backbone interact. energy: -0.512 local terms energy: -451.166801 where: bonds (distance) C4'-P energy: -77.172 bonds (distance) P-C4' energy: -91.394 flat angles C4'-P-C4' energy: -94.966 flat angles P-C4'-P energy: -67.445 tors. eta vs tors. theta energy: -120.190 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1540.380573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.380573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.605418 (E_RNA) where: Base-Base interactions energy: -1119.599 where: short stacking energy: -461.314 Base-Backbone interact. energy: 1.729 local terms energy: -426.735411 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -84.649 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -126.286 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1517.226053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.226053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.614985 (E_RNA) where: Base-Base interactions energy: -1073.368 where: short stacking energy: -436.244 Base-Backbone interact. energy: -3.158 local terms energy: -442.089125 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -81.438 flat angles C4'-P-C4' energy: -90.293 flat angles P-C4'-P energy: -72.356 tors. eta vs tors. theta energy: -126.070 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1470.384676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.384676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.026126 (E_RNA) where: Base-Base interactions energy: -1051.284 where: short stacking energy: -416.488 Base-Backbone interact. energy: -2.787 local terms energy: -417.955062 where: bonds (distance) C4'-P energy: -82.000 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -86.448 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -118.798 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1380.901883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.901883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.240894 (E_RNA) where: Base-Base interactions energy: -969.542 where: short stacking energy: -395.450 Base-Backbone interact. energy: -0.867 local terms energy: -415.831660 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -98.729 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -112.061 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1402.852464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.852464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.283616 (E_RNA) where: Base-Base interactions energy: -989.854 where: short stacking energy: -412.603 Base-Backbone interact. energy: -2.760 local terms energy: -412.670220 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -82.043 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -113.851 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1281.653863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.653863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.371777 (E_RNA) where: Base-Base interactions energy: -940.696 where: short stacking energy: -358.078 Base-Backbone interact. energy: 0.284 local terms energy: -346.959408 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -93.690 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1260.296294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.997713 (E_RNA) where: Base-Base interactions energy: -902.762 where: short stacking energy: -346.095 Base-Backbone interact. energy: -3.038 local terms energy: -360.197613 where: bonds (distance) C4'-P energy: -73.888 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -87.460 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1177.227736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.227736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.418340 (E_RNA) where: Base-Base interactions energy: -871.416 where: short stacking energy: -356.516 Base-Backbone interact. energy: 0.705 local terms energy: -317.707236 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -98.841 Dist. restrs. and SS energy: 11.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1582.829979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.829979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.249151 (E_RNA) where: Base-Base interactions energy: -1125.016 where: short stacking energy: -444.524 Base-Backbone interact. energy: -2.065 local terms energy: -457.168153 where: bonds (distance) C4'-P energy: -78.221 bonds (distance) P-C4' energy: -94.132 flat angles C4'-P-C4' energy: -93.716 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -117.643 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1575.466320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.466320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.332053 (E_RNA) where: Base-Base interactions energy: -1130.284 where: short stacking energy: -461.405 Base-Backbone interact. energy: -0.462 local terms energy: -447.586353 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -92.264 flat angles C4'-P-C4' energy: -90.182 flat angles P-C4'-P energy: -70.458 tors. eta vs tors. theta energy: -131.798 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1568.558551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.558551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.293622 (E_RNA) where: Base-Base interactions energy: -1111.541 where: short stacking energy: -445.303 Base-Backbone interact. energy: 1.048 local terms energy: -458.801051 where: bonds (distance) C4'-P energy: -74.806 bonds (distance) P-C4' energy: -89.755 flat angles C4'-P-C4' energy: -102.654 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -127.970 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1503.774970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.774970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.764103 (E_RNA) where: Base-Base interactions energy: -1092.966 where: short stacking energy: -444.636 Base-Backbone interact. energy: 0.126 local terms energy: -412.925007 where: bonds (distance) C4'-P energy: -71.160 bonds (distance) P-C4' energy: -76.225 flat angles C4'-P-C4' energy: -91.014 flat angles P-C4'-P energy: -63.269 tors. eta vs tors. theta energy: -111.257 Dist. restrs. and SS energy: 1.989 (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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1487.300098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.300098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.525813 (E_RNA) where: Base-Base interactions energy: -1074.749 where: short stacking energy: -429.718 Base-Backbone interact. energy: 1.429 local terms energy: -416.206016 where: bonds (distance) C4'-P energy: -77.166 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -95.398 flat angles P-C4'-P energy: -61.270 tors. eta vs tors. theta energy: -122.986 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1386.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.514686 (E_RNA) where: Base-Base interactions energy: -987.857 where: short stacking energy: -396.500 Base-Backbone interact. energy: -1.194 local terms energy: -402.463234 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -96.154 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -102.595 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1374.668929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.668929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.397497 (E_RNA) where: Base-Base interactions energy: -962.814 where: short stacking energy: -393.896 Base-Backbone interact. energy: -0.394 local terms energy: -416.189949 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -81.238 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -64.661 tors. eta vs tors. theta energy: -114.919 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1284.151396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.151396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.954545 (E_RNA) where: Base-Base interactions energy: -946.425 where: short stacking energy: -388.604 Base-Backbone interact. energy: -1.263 local terms energy: -343.267016 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -102.471 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1239.686278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.686278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.375467 (E_RNA) where: Base-Base interactions energy: -876.186 where: short stacking energy: -342.282 Base-Backbone interact. energy: -1.124 local terms energy: -365.065170 where: bonds (distance) C4'-P energy: -73.213 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -88.195 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1199.089558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.089558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.257410 (E_RNA) where: Base-Base interactions energy: -862.766 where: short stacking energy: -342.756 Base-Backbone interact. energy: -3.755 local terms energy: -339.737137 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1601.505327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.505327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.249961 (E_RNA) where: Base-Base interactions energy: -1137.804 where: short stacking energy: -466.319 Base-Backbone interact. energy: 0.323 local terms energy: -464.768963 where: bonds (distance) C4'-P energy: -89.065 bonds (distance) P-C4' energy: -81.015 flat angles C4'-P-C4' energy: -92.276 flat angles P-C4'-P energy: -70.717 tors. eta vs tors. theta energy: -131.696 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1565.750079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.750079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.490422 (E_RNA) where: Base-Base interactions energy: -1131.674 where: short stacking energy: -446.487 Base-Backbone interact. energy: 0.433 local terms energy: -435.249746 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -89.473 flat angles C4'-P-C4' energy: -92.102 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -118.592 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1549.387906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.387906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.172192 (E_RNA) where: Base-Base interactions energy: -1100.791 where: short stacking energy: -454.917 Base-Backbone interact. energy: -3.151 local terms energy: -446.229849 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -93.534 flat angles C4'-P-C4' energy: -90.727 flat angles P-C4'-P energy: -68.738 tors. eta vs tors. theta energy: -125.308 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1502.252651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.252651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.338342 (E_RNA) where: Base-Base interactions energy: -1087.673 where: short stacking energy: -432.844 Base-Backbone interact. energy: -1.554 local terms energy: -417.111578 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -78.322 flat angles C4'-P-C4' energy: -88.241 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -112.382 Dist. restrs. and SS energy: 4.086 (S_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: 288 Temperature: 1.100000 Total energy: -1497.022224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.022224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.949296 (E_RNA) where: Base-Base interactions energy: -1070.287 where: short stacking energy: -432.175 Base-Backbone interact. energy: -0.676 local terms energy: -426.986228 where: bonds (distance) C4'-P energy: -81.659 bonds (distance) P-C4' energy: -81.171 flat angles C4'-P-C4' energy: -95.032 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -119.000 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1376.909365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.909365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.099288 (E_RNA) where: Base-Base interactions energy: -1006.830 where: short stacking energy: -397.208 Base-Backbone interact. energy: 0.695 local terms energy: -376.963676 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -82.183 flat angles C4'-P-C4' energy: -79.369 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1365.214099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.214099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.816745 (E_RNA) where: Base-Base interactions energy: -976.393 where: short stacking energy: -402.420 Base-Backbone interact. energy: -1.261 local terms energy: -390.162581 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -87.158 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -105.200 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1287.295157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.295157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.087529 (E_RNA) where: Base-Base interactions energy: -950.953 where: short stacking energy: -379.471 Base-Backbone interact. energy: 3.351 local terms energy: -345.484936 where: bonds (distance) C4'-P energy: -65.816 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -99.923 Dist. restrs. and SS energy: 5.792 (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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1194.900123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.900123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.506272 (E_RNA) where: Base-Base interactions energy: -874.330 where: short stacking energy: -335.207 Base-Backbone interact. energy: 10.325 local terms energy: -334.501298 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -90.207 Dist. restrs. and SS energy: 3.606 (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: 288 Temperature: 1.350000 Total energy: -1216.212282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.212282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.734538 (E_RNA) where: Base-Base interactions energy: -899.956 where: short stacking energy: -357.162 Base-Backbone interact. energy: 1.038 local terms energy: -323.816313 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -74.068 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -87.884 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1601.872411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.872411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.253396 (E_RNA) where: Base-Base interactions energy: -1142.669 where: short stacking energy: -466.517 Base-Backbone interact. energy: -2.062 local terms energy: -457.522290 where: bonds (distance) C4'-P energy: -86.063 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -91.477 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -127.689 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: 289 Temperature: 0.950000 Total energy: -1589.368360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.368360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.543065 (E_RNA) where: Base-Base interactions energy: -1134.432 where: short stacking energy: -463.638 Base-Backbone interact. energy: -0.662 local terms energy: -455.449484 where: bonds (distance) C4'-P energy: -79.524 bonds (distance) P-C4' energy: -85.588 flat angles C4'-P-C4' energy: -90.197 flat angles P-C4'-P energy: -74.558 tors. eta vs tors. theta energy: -125.583 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1542.016235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.016235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.942488 (E_RNA) where: Base-Base interactions energy: -1097.521 where: short stacking energy: -436.624 Base-Backbone interact. energy: -0.344 local terms energy: -445.078155 where: bonds (distance) C4'-P energy: -76.539 bonds (distance) P-C4' energy: -83.645 flat angles C4'-P-C4' energy: -93.868 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -127.514 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1502.585101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.585101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.244801 (E_RNA) where: Base-Base interactions energy: -1067.079 where: short stacking energy: -440.440 Base-Backbone interact. energy: -1.163 local terms energy: -436.002921 where: bonds (distance) C4'-P energy: -88.555 bonds (distance) P-C4' energy: -78.880 flat angles C4'-P-C4' energy: -95.780 flat angles P-C4'-P energy: -60.017 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1472.272369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.272369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.322020 (E_RNA) where: Base-Base interactions energy: -1061.835 where: short stacking energy: -416.567 Base-Backbone interact. energy: -2.333 local terms energy: -414.153983 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -84.441 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -63.247 tors. eta vs tors. theta energy: -118.276 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1369.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.245513 (E_RNA) where: Base-Base interactions energy: -968.310 where: short stacking energy: -383.657 Base-Backbone interact. energy: -0.718 local terms energy: -407.217614 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -111.101 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1372.742423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.116905 (E_RNA) where: Base-Base interactions energy: -973.849 where: short stacking energy: -396.554 Base-Backbone interact. energy: -0.602 local terms energy: -402.665785 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -75.985 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -112.052 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1276.624094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.624094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.217934 (E_RNA) where: Base-Base interactions energy: -923.224 where: short stacking energy: -370.874 Base-Backbone interact. energy: -0.630 local terms energy: -365.363665 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -72.255 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -96.278 Dist. restrs. and SS energy: 12.594 (S_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: 289 Temperature: 1.300000 Total energy: -1212.538256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.538256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.006094 (E_RNA) where: Base-Base interactions energy: -867.295 where: short stacking energy: -332.982 Base-Backbone interact. energy: 0.940 local terms energy: -349.650708 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -57.781 tors. eta vs tors. theta energy: -89.975 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1198.296481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.296481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.474315 (E_RNA) where: Base-Base interactions energy: -864.257 where: short stacking energy: -336.832 Base-Backbone interact. energy: -1.809 local terms energy: -341.408230 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -92.918 Dist. restrs. and SS energy: 9.178 (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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1619.661465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.661465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.503439 (E_RNA) where: Base-Base interactions energy: -1170.938 where: short stacking energy: -481.833 Base-Backbone interact. energy: 1.680 local terms energy: -452.244467 where: bonds (distance) C4'-P energy: -84.783 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -92.011 flat angles P-C4'-P energy: -65.915 tors. eta vs tors. theta energy: -131.349 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1562.954284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.954284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.392398 (E_RNA) where: Base-Base interactions energy: -1127.878 where: short stacking energy: -454.421 Base-Backbone interact. energy: -1.387 local terms energy: -434.127641 where: bonds (distance) C4'-P energy: -74.914 bonds (distance) P-C4' energy: -78.350 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -123.532 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1533.043935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.370025 (E_RNA) where: Base-Base interactions energy: -1099.052 where: short stacking energy: -430.716 Base-Backbone interact. energy: -1.256 local terms energy: -434.061434 where: bonds (distance) C4'-P energy: -79.059 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -97.858 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -121.079 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1517.384757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.384757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.086636 (E_RNA) where: Base-Base interactions energy: -1094.959 where: short stacking energy: -447.555 Base-Backbone interact. energy: -1.870 local terms energy: -421.258388 where: bonds (distance) C4'-P energy: -74.976 bonds (distance) P-C4' energy: -76.906 flat angles C4'-P-C4' energy: -87.647 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -123.131 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1479.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.742925 (E_RNA) where: Base-Base interactions energy: -1061.621 where: short stacking energy: -437.057 Base-Backbone interact. energy: 0.347 local terms energy: -423.468989 where: bonds (distance) C4'-P energy: -76.297 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -89.222 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -128.974 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1387.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.270812 (E_RNA) where: Base-Base interactions energy: -997.710 where: short stacking energy: -402.835 Base-Backbone interact. energy: -1.194 local terms energy: -397.366946 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -74.813 flat angles C4'-P-C4' energy: -87.755 flat angles P-C4'-P energy: -62.957 tors. eta vs tors. theta energy: -105.897 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1373.571927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.571927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.678431 (E_RNA) where: Base-Base interactions energy: -982.520 where: short stacking energy: -396.744 Base-Backbone interact. energy: 1.755 local terms energy: -399.913518 where: bonds (distance) C4'-P energy: -75.933 bonds (distance) P-C4' energy: -70.120 flat angles C4'-P-C4' energy: -86.636 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -110.588 Dist. restrs. and SS energy: 7.107 (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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1248.738941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.738941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.639416 (E_RNA) where: Base-Base interactions energy: -910.251 where: short stacking energy: -363.571 Base-Backbone interact. energy: 0.991 local terms energy: -351.379883 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -78.841 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -97.746 Dist. restrs. and SS energy: 11.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1219.363212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.363212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.763002 (E_RNA) where: Base-Base interactions energy: -881.486 where: short stacking energy: -325.116 Base-Backbone interact. energy: -0.436 local terms energy: -340.841021 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -80.531 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1185.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.843676 (E_RNA) where: Base-Base interactions energy: -878.756 where: short stacking energy: -343.623 Base-Backbone interact. energy: 0.964 local terms energy: -319.051458 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -95.570 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1611.956581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.956581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.712593 (E_RNA) where: Base-Base interactions energy: -1142.803 where: short stacking energy: -465.278 Base-Backbone interact. energy: -1.793 local terms energy: -468.116848 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -85.451 flat angles C4'-P-C4' energy: -103.190 flat angles P-C4'-P energy: -69.555 tors. eta vs tors. theta energy: -132.265 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: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1577.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.857127 (E_RNA) where: Base-Base interactions energy: -1125.532 where: short stacking energy: -434.553 Base-Backbone interact. energy: -2.584 local terms energy: -450.740749 where: bonds (distance) C4'-P energy: -85.617 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -97.664 flat angles P-C4'-P energy: -66.402 tors. eta vs tors. theta energy: -118.304 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1554.718930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.718930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.661038 (E_RNA) where: Base-Base interactions energy: -1094.686 where: short stacking energy: -463.425 Base-Backbone interact. energy: 0.101 local terms energy: -464.075263 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -90.463 flat angles C4'-P-C4' energy: -91.240 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -129.948 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1511.263158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.769439 (E_RNA) where: Base-Base interactions energy: -1093.064 where: short stacking energy: -415.728 Base-Backbone interact. energy: 2.563 local terms energy: -423.268870 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -88.464 flat angles C4'-P-C4' energy: -88.365 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1473.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.483539 (E_RNA) where: Base-Base interactions energy: -1067.347 where: short stacking energy: -427.317 Base-Backbone interact. energy: -0.158 local terms energy: -406.978407 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -90.993 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -120.764 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: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1369.040464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.040464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.731859 (E_RNA) where: Base-Base interactions energy: -983.042 where: short stacking energy: -388.474 Base-Backbone interact. energy: -0.561 local terms energy: -394.128368 where: bonds (distance) C4'-P energy: -69.395 bonds (distance) P-C4' energy: -81.645 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -50.811 tors. eta vs tors. theta energy: -113.321 Dist. restrs. and SS energy: 8.691 (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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1385.987825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.012801 (E_RNA) where: Base-Base interactions energy: -989.149 where: short stacking energy: -395.589 Base-Backbone interact. energy: -0.289 local terms energy: -398.575262 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -109.394 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1244.576707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.576707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.822041 (E_RNA) where: Base-Base interactions energy: -899.036 where: short stacking energy: -372.183 Base-Backbone interact. energy: -0.956 local terms energy: -353.830270 where: bonds (distance) C4'-P energy: -62.063 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1245.953674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.953674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.908304 (E_RNA) where: Base-Base interactions energy: -883.376 where: short stacking energy: -352.343 Base-Backbone interact. energy: -1.797 local terms energy: -366.735086 where: bonds (distance) C4'-P energy: -63.533 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -96.171 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1196.820190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.820190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.982877 (E_RNA) where: Base-Base interactions energy: -852.512 where: short stacking energy: -343.539 Base-Backbone interact. energy: -0.037 local terms energy: -352.433646 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -93.905 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1610.579010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.579010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.823551 (E_RNA) where: Base-Base interactions energy: -1145.069 where: short stacking energy: -486.435 Base-Backbone interact. energy: -1.249 local terms energy: -466.505646 where: bonds (distance) C4'-P energy: -75.144 bonds (distance) P-C4' energy: -85.447 flat angles C4'-P-C4' energy: -104.384 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -135.234 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1576.851826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.851826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.691870 (E_RNA) where: Base-Base interactions energy: -1129.051 where: short stacking energy: -457.786 Base-Backbone interact. energy: -0.618 local terms energy: -448.022828 where: bonds (distance) C4'-P energy: -94.096 bonds (distance) P-C4' energy: -79.492 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -118.993 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1518.699552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.699552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.687990 (E_RNA) where: Base-Base interactions energy: -1085.032 where: short stacking energy: -434.548 Base-Backbone interact. energy: 0.854 local terms energy: -435.510840 where: bonds (distance) C4'-P energy: -76.978 bonds (distance) P-C4' energy: -82.914 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -116.974 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1517.668329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.668329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.473138 (E_RNA) where: Base-Base interactions energy: -1078.818 where: short stacking energy: -443.701 Base-Backbone interact. energy: -0.866 local terms energy: -440.789728 where: bonds (distance) C4'-P energy: -71.437 bonds (distance) P-C4' energy: -84.883 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -127.065 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1442.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.059177 (E_RNA) where: Base-Base interactions energy: -1027.721 where: short stacking energy: -432.190 Base-Backbone interact. energy: 1.668 local terms energy: -422.005548 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -120.442 Dist. restrs. and SS energy: 5.986 (S_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: 292 Temperature: 1.150000 Total energy: -1345.642671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.642671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.055258 (E_RNA) where: Base-Base interactions energy: -971.106 where: short stacking energy: -408.761 Base-Backbone interact. energy: -1.375 local terms energy: -385.574216 where: bonds (distance) C4'-P energy: -70.020 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -86.786 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -109.745 Dist. restrs. and SS energy: 12.413 (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: 292 Temperature: 1.200000 Total energy: -1378.765954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.765954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.669451 (E_RNA) where: Base-Base interactions energy: -996.781 where: short stacking energy: -412.702 Base-Backbone interact. energy: -0.513 local terms energy: -384.375589 where: bonds (distance) C4'-P energy: -69.900 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -86.538 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -107.883 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1257.207372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.207372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.494865 (E_RNA) where: Base-Base interactions energy: -909.977 where: short stacking energy: -357.444 Base-Backbone interact. energy: -1.193 local terms energy: -353.324925 where: bonds (distance) C4'-P energy: -68.697 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -74.783 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -89.501 Dist. restrs. and SS energy: 7.287 (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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1256.593228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.593228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.595747 (E_RNA) where: Base-Base interactions energy: -877.487 where: short stacking energy: -361.476 Base-Backbone interact. energy: 1.423 local terms energy: -390.531593 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -94.683 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1185.919764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.919764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.041508 (E_RNA) where: Base-Base interactions energy: -848.726 where: short stacking energy: -320.736 Base-Backbone interact. energy: -1.772 local terms energy: -341.544294 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -82.591 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -78.691 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1608.010740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.010740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.884499 (E_RNA) where: Base-Base interactions energy: -1147.425 where: short stacking energy: -463.906 Base-Backbone interact. energy: -2.197 local terms energy: -459.263154 where: bonds (distance) C4'-P energy: -76.507 bonds (distance) P-C4' energy: -92.898 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -126.466 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1597.713838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.713838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.922359 (E_RNA) where: Base-Base interactions energy: -1153.892 where: short stacking energy: -469.032 Base-Backbone interact. energy: -2.144 local terms energy: -442.886088 where: bonds (distance) C4'-P energy: -81.241 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -93.011 flat angles P-C4'-P energy: -64.994 tors. eta vs tors. theta energy: -120.758 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1540.839444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.839444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.114143 (E_RNA) where: Base-Base interactions energy: -1102.406 where: short stacking energy: -432.034 Base-Backbone interact. energy: 0.438 local terms energy: -440.146194 where: bonds (distance) C4'-P energy: -82.852 bonds (distance) P-C4' energy: -83.578 flat angles C4'-P-C4' energy: -95.811 flat angles P-C4'-P energy: -62.947 tors. eta vs tors. theta energy: -114.959 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1497.841120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.841120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.687675 (E_RNA) where: Base-Base interactions energy: -1087.305 where: short stacking energy: -408.733 Base-Backbone interact. energy: -1.229 local terms energy: -410.153763 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -80.896 flat angles C4'-P-C4' energy: -88.724 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -112.296 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1465.630761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.630761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.229600 (E_RNA) where: Base-Base interactions energy: -1068.474 where: short stacking energy: -426.671 Base-Backbone interact. energy: -0.232 local terms energy: -398.523477 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -91.363 flat angles P-C4'-P energy: -54.433 tors. eta vs tors. theta energy: -114.918 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1334.275880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.275880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.306564 (E_RNA) where: Base-Base interactions energy: -944.200 where: short stacking energy: -389.049 Base-Backbone interact. energy: 0.710 local terms energy: -395.816998 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -93.434 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: 5.031 (S_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: -1387.624471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.624471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.705541 (E_RNA) where: Base-Base interactions energy: -1006.449 where: short stacking energy: -383.549 Base-Backbone interact. energy: -1.584 local terms energy: -383.672597 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -104.077 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1281.430914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.430914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.658810 (E_RNA) where: Base-Base interactions energy: -913.984 where: short stacking energy: -381.313 Base-Backbone interact. energy: -3.322 local terms energy: -368.352666 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -88.815 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -100.841 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1242.839644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.839644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.050400 (E_RNA) where: Base-Base interactions energy: -893.854 where: short stacking energy: -349.077 Base-Backbone interact. energy: -2.598 local terms energy: -350.598626 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -72.567 flat angles C4'-P-C4' energy: -81.532 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1200.133084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.133084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.057824 (E_RNA) where: Base-Base interactions energy: -857.723 where: short stacking energy: -344.739 Base-Backbone interact. energy: -0.797 local terms energy: -350.538117 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -95.690 Dist. restrs. and SS energy: 8.925 (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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1592.565763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.565763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.198544 (E_RNA) where: Base-Base interactions energy: -1124.430 where: short stacking energy: -463.535 Base-Backbone interact. energy: -2.192 local terms energy: -466.576522 where: bonds (distance) C4'-P energy: -93.667 bonds (distance) P-C4' energy: -88.649 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -122.221 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1570.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.228295 (E_RNA) where: Base-Base interactions energy: -1110.644 where: short stacking energy: -457.175 Base-Backbone interact. energy: -0.941 local terms energy: -459.643097 where: bonds (distance) C4'-P energy: -82.560 bonds (distance) P-C4' energy: -83.184 flat angles C4'-P-C4' energy: -97.634 flat angles P-C4'-P energy: -70.991 tors. eta vs tors. theta energy: -125.274 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1534.015086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.015086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.026056 (E_RNA) where: Base-Base interactions energy: -1115.575 where: short stacking energy: -445.303 Base-Backbone interact. energy: -1.369 local terms energy: -418.081959 where: bonds (distance) C4'-P energy: -75.645 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -60.014 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1490.573163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.573163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.193721 (E_RNA) where: Base-Base interactions energy: -1078.989 where: short stacking energy: -433.913 Base-Backbone interact. energy: -0.366 local terms energy: -415.838703 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -79.635 flat angles C4'-P-C4' energy: -91.843 flat angles P-C4'-P energy: -59.926 tors. eta vs tors. theta energy: -116.828 Dist. restrs. and SS energy: 4.621 (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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1434.987835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.987835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.121588 (E_RNA) where: Base-Base interactions energy: -1048.117 where: short stacking energy: -411.609 Base-Backbone interact. energy: -1.151 local terms energy: -389.853564 where: bonds (distance) C4'-P energy: -73.268 bonds (distance) P-C4' energy: -74.595 flat angles C4'-P-C4' energy: -76.107 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -107.442 Dist. restrs. and SS energy: 4.134 (S_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: 294 Temperature: 1.150000 Total energy: -1378.670768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.670768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.864052 (E_RNA) where: Base-Base interactions energy: -1004.542 where: short stacking energy: -404.735 Base-Backbone interact. energy: -2.148 local terms energy: -382.174285 where: bonds (distance) C4'-P energy: -80.395 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -110.432 Dist. restrs. and SS energy: 10.193 (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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1346.781084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.781084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.835937 (E_RNA) where: Base-Base interactions energy: -971.065 where: short stacking energy: -370.109 Base-Backbone interact. energy: -0.674 local terms energy: -377.097744 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -83.976 flat angles P-C4'-P energy: -62.691 tors. eta vs tors. theta energy: -106.417 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1319.853631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.853631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.134569 (E_RNA) where: Base-Base interactions energy: -947.134 where: short stacking energy: -399.242 Base-Backbone interact. energy: 1.333 local terms energy: -377.333065 where: bonds (distance) C4'-P energy: -66.241 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -80.614 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -117.115 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1240.250756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.250756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.780702 (E_RNA) where: Base-Base interactions energy: -880.287 where: short stacking energy: -360.614 Base-Backbone interact. energy: -0.954 local terms energy: -362.540048 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -79.439 flat angles C4'-P-C4' energy: -87.139 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -92.869 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1205.121318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.121318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.103527 (E_RNA) where: Base-Base interactions energy: -865.479 where: short stacking energy: -349.863 Base-Backbone interact. energy: -1.335 local terms energy: -342.288683 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -89.978 Dist. restrs. and SS energy: 3.982 (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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1617.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.910791 (E_RNA) where: Base-Base interactions energy: -1152.804 where: short stacking energy: -472.272 Base-Backbone interact. energy: -2.081 local terms energy: -463.026420 where: bonds (distance) C4'-P energy: -88.348 bonds (distance) P-C4' energy: -89.071 flat angles C4'-P-C4' energy: -94.242 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -127.968 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1580.816252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.816252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.153343 (E_RNA) where: Base-Base interactions energy: -1132.981 where: short stacking energy: -456.170 Base-Backbone interact. energy: -1.421 local terms energy: -447.751692 where: bonds (distance) C4'-P energy: -74.950 bonds (distance) P-C4' energy: -80.410 flat angles C4'-P-C4' energy: -97.112 flat angles P-C4'-P energy: -64.342 tors. eta vs tors. theta energy: -130.938 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1536.353186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.353186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.139285 (E_RNA) where: Base-Base interactions energy: -1094.567 where: short stacking energy: -436.267 Base-Backbone interact. energy: -0.963 local terms energy: -441.609754 where: bonds (distance) C4'-P energy: -74.548 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -101.174 flat angles P-C4'-P energy: -69.622 tors. eta vs tors. theta energy: -118.100 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1500.678133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.678133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.528511 (E_RNA) where: Base-Base interactions energy: -1101.240 where: short stacking energy: -438.465 Base-Backbone interact. energy: 3.630 local terms energy: -403.918389 where: bonds (distance) C4'-P energy: -74.426 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -116.094 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1428.104243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.104243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.553243 (E_RNA) where: Base-Base interactions energy: -1026.742 where: short stacking energy: -413.566 Base-Backbone interact. energy: 1.934 local terms energy: -407.744872 where: bonds (distance) C4'-P energy: -73.559 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -91.084 flat angles P-C4'-P energy: -62.327 tors. eta vs tors. theta energy: -112.993 Dist. restrs. and SS energy: 4.449 (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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1410.960740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.101331 (E_RNA) where: Base-Base interactions energy: -994.220 where: short stacking energy: -399.195 Base-Backbone interact. energy: 4.242 local terms energy: -426.123315 where: bonds (distance) C4'-P energy: -73.398 bonds (distance) P-C4' energy: -77.358 flat angles C4'-P-C4' energy: -96.174 flat angles P-C4'-P energy: -61.902 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1413.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.509873 (E_RNA) where: Base-Base interactions energy: -1018.261 where: short stacking energy: -403.496 Base-Backbone interact. energy: -1.808 local terms energy: -395.440039 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -82.437 flat angles P-C4'-P energy: -60.367 tors. eta vs tors. theta energy: -115.173 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1290.823749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.786600 (E_RNA) where: Base-Base interactions energy: -932.748 where: short stacking energy: -369.591 Base-Backbone interact. energy: -2.687 local terms energy: -359.350763 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -67.629 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -100.396 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1251.763411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.763411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.870252 (E_RNA) where: Base-Base interactions energy: -924.825 where: short stacking energy: -344.269 Base-Backbone interact. energy: 0.842 local terms energy: -335.886709 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -96.754 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1205.426542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.941152 (E_RNA) where: Base-Base interactions energy: -865.275 where: short stacking energy: -349.033 Base-Backbone interact. energy: -0.969 local terms energy: -344.696534 where: bonds (distance) C4'-P energy: -74.260 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1614.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.736563 (E_RNA) where: Base-Base interactions energy: -1139.828 where: short stacking energy: -466.532 Base-Backbone interact. energy: -1.889 local terms energy: -474.019101 where: bonds (distance) C4'-P energy: -85.390 bonds (distance) P-C4' energy: -83.141 flat angles C4'-P-C4' energy: -100.726 flat angles P-C4'-P energy: -76.460 tors. eta vs tors. theta energy: -128.303 Dist. restrs. and SS energy: 1.340 (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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1570.206169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.206169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.479853 (E_RNA) where: Base-Base interactions energy: -1130.510 where: short stacking energy: -438.713 Base-Backbone interact. energy: -1.142 local terms energy: -439.827941 where: bonds (distance) C4'-P energy: -82.098 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -92.449 flat angles P-C4'-P energy: -62.552 tors. eta vs tors. theta energy: -126.263 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1539.293187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.293187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.560643 (E_RNA) where: Base-Base interactions energy: -1106.648 where: short stacking energy: -466.392 Base-Backbone interact. energy: 0.085 local terms energy: -436.997701 where: bonds (distance) C4'-P energy: -75.624 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -94.531 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -136.678 Dist. restrs. and SS energy: 4.267 (S_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: 296 Temperature: 1.050000 Total energy: -1500.491126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.491126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.666181 (E_RNA) where: Base-Base interactions energy: -1073.201 where: short stacking energy: -433.357 Base-Backbone interact. energy: 1.909 local terms energy: -430.374659 where: bonds (distance) C4'-P energy: -75.587 bonds (distance) P-C4' energy: -85.398 flat angles C4'-P-C4' energy: -90.981 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -117.357 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1410.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.234955 (E_RNA) where: Base-Base interactions energy: -1021.009 where: short stacking energy: -422.453 Base-Backbone interact. energy: -0.698 local terms energy: -395.528755 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -81.021 flat angles C4'-P-C4' energy: -84.477 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -117.658 Dist. restrs. and SS energy: 6.931 (S_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: 296 Temperature: 1.150000 Total energy: -1417.972975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.972975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.546812 (E_RNA) where: Base-Base interactions energy: -1021.115 where: short stacking energy: -429.178 Base-Backbone interact. energy: 2.829 local terms energy: -405.260946 where: bonds (distance) C4'-P energy: -84.391 bonds (distance) P-C4' energy: -76.655 flat angles C4'-P-C4' energy: -85.696 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -114.240 Dist. restrs. and SS energy: 5.574 (S_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: 296 Temperature: 1.200000 Total energy: -1356.624040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.624040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.718935 (E_RNA) where: Base-Base interactions energy: -963.145 where: short stacking energy: -395.538 Base-Backbone interact. energy: -2.452 local terms energy: -393.121898 where: bonds (distance) C4'-P energy: -70.692 bonds (distance) P-C4' energy: -79.626 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -115.101 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1302.496604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.496604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.208800 (E_RNA) where: Base-Base interactions energy: -943.015 where: short stacking energy: -381.653 Base-Backbone interact. energy: 0.669 local terms energy: -363.862493 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -99.716 Dist. restrs. and SS energy: 3.712 (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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1246.897543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.897543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.460741 (E_RNA) where: Base-Base interactions energy: -894.588 where: short stacking energy: -345.604 Base-Backbone interact. energy: -0.222 local terms energy: -356.650559 where: bonds (distance) C4'-P energy: -75.575 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -90.337 Dist. restrs. and SS energy: 4.563 (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: 296 Temperature: 1.350000 Total energy: -1254.501598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.501598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.391353 (E_RNA) where: Base-Base interactions energy: -923.346 where: short stacking energy: -357.866 Base-Backbone interact. energy: -0.996 local terms energy: -340.049246 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -98.551 Dist. restrs. and SS energy: 9.890 (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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1633.587189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.587189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.373916 (E_RNA) where: Base-Base interactions energy: -1166.613 where: short stacking energy: -489.984 Base-Backbone interact. energy: -0.593 local terms energy: -467.168440 where: bonds (distance) C4'-P energy: -82.192 bonds (distance) P-C4' energy: -74.300 flat angles C4'-P-C4' energy: -105.532 flat angles P-C4'-P energy: -74.816 tors. eta vs tors. theta energy: -130.328 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1576.266020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.266020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.299779 (E_RNA) where: Base-Base interactions energy: -1125.794 where: short stacking energy: -460.628 Base-Backbone interact. energy: 0.697 local terms energy: -454.202444 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -78.433 flat angles C4'-P-C4' energy: -99.925 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -128.041 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1531.039419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.039419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.896162 (E_RNA) where: Base-Base interactions energy: -1078.499 where: short stacking energy: -456.719 Base-Backbone interact. energy: -0.636 local terms energy: -455.762002 where: bonds (distance) C4'-P energy: -84.859 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -88.725 flat angles P-C4'-P energy: -69.925 tors. eta vs tors. theta energy: -125.282 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1522.978167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.978167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.139147 (E_RNA) where: Base-Base interactions energy: -1083.149 where: short stacking energy: -442.059 Base-Backbone interact. energy: -1.694 local terms energy: -439.295467 where: bonds (distance) C4'-P energy: -78.087 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -99.011 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -120.583 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1401.478122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.478122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.265210 (E_RNA) where: Base-Base interactions energy: -1008.425 where: short stacking energy: -401.041 Base-Backbone interact. energy: -0.997 local terms energy: -397.842697 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -81.662 flat angles C4'-P-C4' energy: -89.120 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -109.418 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1405.817852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.817852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.465580 (E_RNA) where: Base-Base interactions energy: -1001.622 where: short stacking energy: -412.642 Base-Backbone interact. energy: -1.668 local terms energy: -407.174885 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -90.401 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -121.457 Dist. restrs. and SS energy: 4.648 (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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1380.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.792847 (E_RNA) where: Base-Base interactions energy: -996.399 where: short stacking energy: -417.852 Base-Backbone interact. energy: -1.579 local terms energy: -384.815481 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -116.215 Dist. restrs. and SS energy: 2.282 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1284.335314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.335314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.178999 (E_RNA) where: Base-Base interactions energy: -907.479 where: short stacking energy: -368.809 Base-Backbone interact. energy: 1.477 local terms energy: -382.176725 where: bonds (distance) C4'-P energy: -79.284 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -112.779 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1272.941503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.941503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.804087 (E_RNA) where: Base-Base interactions energy: -942.203 where: short stacking energy: -368.192 Base-Backbone interact. energy: -0.791 local terms energy: -340.810162 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -97.489 Dist. restrs. and SS energy: 10.863 (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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1198.787954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.787954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.410573 (E_RNA) where: Base-Base interactions energy: -866.283 where: short stacking energy: -348.415 Base-Backbone interact. energy: -2.314 local terms energy: -345.814251 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -81.097 Dist. restrs. and SS energy: 15.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1622.414875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.414875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.955543 (E_RNA) where: Base-Base interactions energy: -1138.639 where: short stacking energy: -469.706 Base-Backbone interact. energy: -2.488 local terms energy: -482.828474 where: bonds (distance) C4'-P energy: -85.942 bonds (distance) P-C4' energy: -90.441 flat angles C4'-P-C4' energy: -100.493 flat angles P-C4'-P energy: -75.554 tors. eta vs tors. theta energy: -130.398 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1558.011895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.011895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.618784 (E_RNA) where: Base-Base interactions energy: -1110.844 where: short stacking energy: -451.156 Base-Backbone interact. energy: -0.821 local terms energy: -446.953908 where: bonds (distance) C4'-P energy: -73.424 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -103.448 flat angles P-C4'-P energy: -66.364 tors. eta vs tors. theta energy: -124.134 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1581.277335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.277335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.462719 (E_RNA) where: Base-Base interactions energy: -1121.075 where: short stacking energy: -458.478 Base-Backbone interact. energy: 0.214 local terms energy: -461.602167 where: bonds (distance) C4'-P energy: -89.346 bonds (distance) P-C4' energy: -78.353 flat angles C4'-P-C4' energy: -98.103 flat angles P-C4'-P energy: -67.125 tors. eta vs tors. theta energy: -128.675 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1500.769555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.769555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.850494 (E_RNA) where: Base-Base interactions energy: -1066.257 where: short stacking energy: -417.436 Base-Backbone interact. energy: -1.936 local terms energy: -435.657311 where: bonds (distance) C4'-P energy: -73.626 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -89.070 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -126.411 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1431.762815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.762815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.369546 (E_RNA) where: Base-Base interactions energy: -1027.381 where: short stacking energy: -401.004 Base-Backbone interact. energy: -1.288 local terms energy: -413.700827 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -72.201 flat angles C4'-P-C4' energy: -92.785 flat angles P-C4'-P energy: -64.153 tors. eta vs tors. theta energy: -113.608 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1392.981515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.981515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.584969 (E_RNA) where: Base-Base interactions energy: -995.750 where: short stacking energy: -393.888 Base-Backbone interact. energy: -0.289 local terms energy: -401.545566 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -88.798 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -103.581 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1352.612511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.612511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.790958 (E_RNA) where: Base-Base interactions energy: -990.063 where: short stacking energy: -382.819 Base-Backbone interact. energy: -0.260 local terms energy: -365.468558 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -86.126 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -98.136 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1289.828835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.828835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.112369 (E_RNA) where: Base-Base interactions energy: -901.126 where: short stacking energy: -369.455 Base-Backbone interact. energy: -2.476 local terms energy: -390.510913 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -88.557 flat angles C4'-P-C4' energy: -80.352 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -98.126 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1211.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.939321 (E_RNA) where: Base-Base interactions energy: -866.202 where: short stacking energy: -326.302 Base-Backbone interact. energy: -2.348 local terms energy: -348.389477 where: bonds (distance) C4'-P energy: -71.886 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1182.818187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.818187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.541161 (E_RNA) where: Base-Base interactions energy: -862.119 where: short stacking energy: -327.769 Base-Backbone interact. energy: 2.383 local terms energy: -334.805236 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -86.068 Dist. restrs. and SS energy: 11.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1623.233447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.233447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.146119 (E_RNA) where: Base-Base interactions energy: -1178.696 where: short stacking energy: -497.224 Base-Backbone interact. energy: -2.802 local terms energy: -442.648403 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -91.164 flat angles P-C4'-P energy: -67.695 tors. eta vs tors. theta energy: -130.200 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1551.403543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.403543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.275550 (E_RNA) where: Base-Base interactions energy: -1087.989 where: short stacking energy: -439.166 Base-Backbone interact. energy: -2.308 local terms energy: -461.977966 where: bonds (distance) C4'-P energy: -81.569 bonds (distance) P-C4' energy: -88.813 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -70.961 tors. eta vs tors. theta energy: -126.416 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1558.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.893655 (E_RNA) where: Base-Base interactions energy: -1113.264 where: short stacking energy: -459.680 Base-Backbone interact. energy: -1.966 local terms energy: -444.663124 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -78.570 flat angles C4'-P-C4' energy: -97.716 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -129.067 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1502.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.968225 (E_RNA) where: Base-Base interactions energy: -1085.367 where: short stacking energy: -460.512 Base-Backbone interact. energy: -2.551 local terms energy: -420.049605 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -97.519 flat angles P-C4'-P energy: -57.978 tors. eta vs tors. theta energy: -124.394 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1441.493971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.493971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.669989 (E_RNA) where: Base-Base interactions energy: -1039.845 where: short stacking energy: -418.490 Base-Backbone interact. energy: 1.192 local terms energy: -405.017697 where: bonds (distance) C4'-P energy: -72.842 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -94.748 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -116.486 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1408.934214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.934214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.604527 (E_RNA) where: Base-Base interactions energy: -1021.263 where: short stacking energy: -412.183 Base-Backbone interact. energy: -5.709 local terms energy: -388.632479 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -89.602 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -103.888 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1355.936838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.936838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.428423 (E_RNA) where: Base-Base interactions energy: -989.665 where: short stacking energy: -397.547 Base-Backbone interact. energy: 0.539 local terms energy: -368.302456 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -76.476 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -101.875 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: 299 Temperature: 1.250000 Total energy: -1254.608404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.588584 (E_RNA) where: Base-Base interactions energy: -888.517 where: short stacking energy: -354.063 Base-Backbone interact. energy: -0.764 local terms energy: -372.307462 where: bonds (distance) C4'-P energy: -76.307 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -79.842 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -100.941 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1274.790665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.790665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.759224 (E_RNA) where: Base-Base interactions energy: -913.440 where: short stacking energy: -371.213 Base-Backbone interact. energy: -2.403 local terms energy: -363.916539 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -108.309 Dist. restrs. and SS energy: 4.969 (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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1263.035631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.035631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.957457 (E_RNA) where: Base-Base interactions energy: -902.461 where: short stacking energy: -355.982 Base-Backbone interact. energy: -1.897 local terms energy: -360.599912 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -72.689 flat angles C4'-P-C4' energy: -90.257 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -91.548 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1612.948764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.948764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.439941 (E_RNA) where: Base-Base interactions energy: -1147.244 where: short stacking energy: -462.779 Base-Backbone interact. energy: -3.373 local terms energy: -462.822894 where: bonds (distance) C4'-P energy: -86.435 bonds (distance) P-C4' energy: -78.364 flat angles C4'-P-C4' energy: -103.185 flat angles P-C4'-P energy: -70.007 tors. eta vs tors. theta energy: -124.832 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1566.223741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.223741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.225772 (E_RNA) where: Base-Base interactions energy: -1116.994 where: short stacking energy: -469.128 Base-Backbone interact. energy: -1.120 local terms energy: -449.111815 where: bonds (distance) C4'-P energy: -73.940 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -98.482 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -130.152 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1530.260371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.260371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.593746 (E_RNA) where: Base-Base interactions energy: -1083.519 where: short stacking energy: -447.809 Base-Backbone interact. energy: 3.658 local terms energy: -454.732832 where: bonds (distance) C4'-P energy: -77.609 bonds (distance) P-C4' energy: -87.285 flat angles C4'-P-C4' energy: -94.912 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -124.378 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1521.147863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.147863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.072869 (E_RNA) where: Base-Base interactions energy: -1081.941 where: short stacking energy: -436.762 Base-Backbone interact. energy: -1.935 local terms energy: -438.196542 where: bonds (distance) C4'-P energy: -72.968 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -101.606 flat angles P-C4'-P energy: -57.413 tors. eta vs tors. theta energy: -128.566 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1427.036184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.036184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.183819 (E_RNA) where: Base-Base interactions energy: -1017.334 where: short stacking energy: -402.541 Base-Backbone interact. energy: -2.194 local terms energy: -409.656444 where: bonds (distance) C4'-P energy: -75.145 bonds (distance) P-C4' energy: -77.882 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -56.775 tors. eta vs tors. theta energy: -118.669 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1422.370082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.370082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.035638 (E_RNA) where: Base-Base interactions energy: -1005.906 where: short stacking energy: -398.968 Base-Backbone interact. energy: 2.115 local terms energy: -424.244135 where: bonds (distance) C4'-P energy: -78.350 bonds (distance) P-C4' energy: -89.303 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -112.877 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1349.994495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.994495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.635309 (E_RNA) where: Base-Base interactions energy: -979.401 where: short stacking energy: -386.874 Base-Backbone interact. energy: 0.189 local terms energy: -376.422687 where: bonds (distance) C4'-P energy: -75.138 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -84.535 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -104.686 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1259.018674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.018674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.951239 (E_RNA) where: Base-Base interactions energy: -914.470 where: short stacking energy: -371.009 Base-Backbone interact. energy: -0.643 local terms energy: -345.838546 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -97.973 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1255.064475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.064475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.436540 (E_RNA) where: Base-Base interactions energy: -911.458 where: short stacking energy: -353.611 Base-Backbone interact. energy: 2.211 local terms energy: -347.189302 where: bonds (distance) C4'-P energy: -68.179 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -85.202 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -91.897 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1197.529534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.529534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.392259 (E_RNA) where: Base-Base interactions energy: -891.948 where: short stacking energy: -355.885 Base-Backbone interact. energy: -0.898 local terms energy: -309.546050 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1630.774490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.774490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.686819 (E_RNA) where: Base-Base interactions energy: -1177.129 where: short stacking energy: -482.367 Base-Backbone interact. energy: -0.175 local terms energy: -454.382327 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -87.091 flat angles C4'-P-C4' energy: -99.520 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -131.416 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1570.545849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.545849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.661790 (E_RNA) where: Base-Base interactions energy: -1124.177 where: short stacking energy: -459.165 Base-Backbone interact. energy: -1.003 local terms energy: -446.482078 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -84.359 flat angles C4'-P-C4' energy: -95.363 flat angles P-C4'-P energy: -69.248 tors. eta vs tors. theta energy: -127.650 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1531.588017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.588017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.417463 (E_RNA) where: Base-Base interactions energy: -1085.523 where: short stacking energy: -450.427 Base-Backbone interact. energy: -1.259 local terms energy: -451.635335 where: bonds (distance) C4'-P energy: -90.788 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -87.810 flat angles P-C4'-P energy: -72.876 tors. eta vs tors. theta energy: -128.669 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1535.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.910809 (E_RNA) where: Base-Base interactions energy: -1109.376 where: short stacking energy: -453.504 Base-Backbone interact. energy: -2.435 local terms energy: -425.100082 where: bonds (distance) C4'-P energy: -72.223 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -96.037 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -124.876 Dist. restrs. and SS energy: 1.366 (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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1454.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.441613 (E_RNA) where: Base-Base interactions energy: -1030.653 where: short stacking energy: -421.325 Base-Backbone interact. energy: -1.420 local terms energy: -431.368512 where: bonds (distance) C4'-P energy: -86.288 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -118.582 Dist. restrs. and SS energy: 8.613 (S_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: 301 Temperature: 1.150000 Total energy: -1399.688145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.688145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.402032 (E_RNA) where: Base-Base interactions energy: -1002.541 where: short stacking energy: -399.653 Base-Backbone interact. energy: 0.897 local terms energy: -401.757832 where: bonds (distance) C4'-P energy: -85.249 bonds (distance) P-C4' energy: -72.783 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -105.515 Dist. restrs. and SS energy: 3.714 (S_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: 301 Temperature: 1.200000 Total energy: -1383.875751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.875751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.651523 (E_RNA) where: Base-Base interactions energy: -1000.187 where: short stacking energy: -394.392 Base-Backbone interact. energy: -1.685 local terms energy: -385.779080 where: bonds (distance) C4'-P energy: -75.530 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -53.778 tors. eta vs tors. theta energy: -105.455 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1302.628982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.628982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.709485 (E_RNA) where: Base-Base interactions energy: -930.175 where: short stacking energy: -371.228 Base-Backbone interact. energy: -4.422 local terms energy: -370.112322 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -78.910 flat angles P-C4'-P energy: -56.025 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1228.832379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.832379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.147708 (E_RNA) where: Base-Base interactions energy: -887.310 where: short stacking energy: -352.633 Base-Backbone interact. energy: 2.176 local terms energy: -347.013582 where: bonds (distance) C4'-P energy: -75.456 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -78.856 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -90.167 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1179.408680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.408680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.536210 (E_RNA) where: Base-Base interactions energy: -847.930 where: short stacking energy: -316.194 Base-Backbone interact. energy: 1.087 local terms energy: -341.693418 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -80.545 flat angles C4'-P-C4' energy: -79.114 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1612.103254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.103254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.616208 (E_RNA) where: Base-Base interactions energy: -1161.765 where: short stacking energy: -471.004 Base-Backbone interact. energy: 0.445 local terms energy: -452.295633 where: bonds (distance) C4'-P energy: -90.778 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -96.025 flat angles P-C4'-P energy: -65.612 tors. eta vs tors. theta energy: -122.855 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1559.509024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.509024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.986503 (E_RNA) where: Base-Base interactions energy: -1115.203 where: short stacking energy: -458.402 Base-Backbone interact. energy: -0.198 local terms energy: -445.585443 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -80.296 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -67.173 tors. eta vs tors. theta energy: -124.471 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1533.635583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.635583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.540908 (E_RNA) where: Base-Base interactions energy: -1094.118 where: short stacking energy: -445.717 Base-Backbone interact. energy: -1.228 local terms energy: -439.194702 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -90.008 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -64.135 tors. eta vs tors. theta energy: -125.254 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1467.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.702042 (E_RNA) where: Base-Base interactions energy: -1056.074 where: short stacking energy: -409.610 Base-Backbone interact. energy: -0.191 local terms energy: -418.437956 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -83.486 flat angles C4'-P-C4' energy: -80.447 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -120.005 Dist. restrs. and SS energy: 6.943 (S_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: 302 Temperature: 1.100000 Total energy: -1448.365999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.365999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.818618 (E_RNA) where: Base-Base interactions energy: -1044.913 where: short stacking energy: -417.761 Base-Backbone interact. energy: 0.818 local terms energy: -408.723637 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -112.620 Dist. restrs. and SS energy: 4.453 (S_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: 302 Temperature: 1.150000 Total energy: -1437.125727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.125727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.279034 (E_RNA) where: Base-Base interactions energy: -1031.666 where: short stacking energy: -419.629 Base-Backbone interact. energy: -1.607 local terms energy: -409.005657 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -94.341 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -113.923 Dist. restrs. and SS energy: 5.153 (S_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: 302 Temperature: 1.200000 Total energy: -1344.785717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.785717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.863921 (E_RNA) where: Base-Base interactions energy: -964.317 where: short stacking energy: -394.573 Base-Backbone interact. energy: 0.554 local terms energy: -386.101140 where: bonds (distance) C4'-P energy: -77.126 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -53.120 tors. eta vs tors. theta energy: -91.812 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1331.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.928152 (E_RNA) where: Base-Base interactions energy: -961.076 where: short stacking energy: -369.758 Base-Backbone interact. energy: -0.269 local terms energy: -371.583231 where: bonds (distance) C4'-P energy: -77.087 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -103.065 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1236.485258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.485258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.137169 (E_RNA) where: Base-Base interactions energy: -892.518 where: short stacking energy: -358.659 Base-Backbone interact. energy: -1.883 local terms energy: -349.735880 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -78.616 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -98.482 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1175.308900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.308900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.751861 (E_RNA) where: Base-Base interactions energy: -881.197 where: short stacking energy: -344.230 Base-Backbone interact. energy: 4.025 local terms energy: -305.580131 where: bonds (distance) C4'-P energy: -60.640 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -88.624 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1610.097758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.097758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.015341 (E_RNA) where: Base-Base interactions energy: -1140.974 where: short stacking energy: -477.643 Base-Backbone interact. energy: 0.928 local terms energy: -470.969820 where: bonds (distance) C4'-P energy: -86.512 bonds (distance) P-C4' energy: -83.797 flat angles C4'-P-C4' energy: -94.699 flat angles P-C4'-P energy: -72.039 tors. eta vs tors. theta energy: -133.922 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1592.081394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.081394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.136045 (E_RNA) where: Base-Base interactions energy: -1160.803 where: short stacking energy: -471.431 Base-Backbone interact. energy: -2.182 local terms energy: -430.151019 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -96.630 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -127.884 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1543.413372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.413372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.594235 (E_RNA) where: Base-Base interactions energy: -1111.817 where: short stacking energy: -451.683 Base-Backbone interact. energy: -0.968 local terms energy: -431.809578 where: bonds (distance) C4'-P energy: -78.099 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -91.026 flat angles P-C4'-P energy: -68.016 tors. eta vs tors. theta energy: -116.215 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: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1473.268640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.268640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.478196 (E_RNA) where: Base-Base interactions energy: -1058.896 where: short stacking energy: -420.861 Base-Backbone interact. energy: -2.101 local terms energy: -418.481838 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -86.763 flat angles P-C4'-P energy: -62.242 tors. eta vs tors. theta energy: -116.929 Dist. restrs. and SS energy: 6.210 (S_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: 303 Temperature: 1.100000 Total energy: -1438.415257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.415257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.314867 (E_RNA) where: Base-Base interactions energy: -1038.358 where: short stacking energy: -408.731 Base-Backbone interact. energy: 0.030 local terms energy: -401.986975 where: bonds (distance) C4'-P energy: -71.594 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -113.430 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1457.880047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.880047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.231522 (E_RNA) where: Base-Base interactions energy: -1046.805 where: short stacking energy: -421.189 Base-Backbone interact. energy: 1.762 local terms energy: -414.188726 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -88.974 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -125.898 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1378.482918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.482918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.492873 (E_RNA) where: Base-Base interactions energy: -1004.786 where: short stacking energy: -402.228 Base-Backbone interact. energy: 0.814 local terms energy: -375.521326 where: bonds (distance) C4'-P energy: -68.429 bonds (distance) P-C4' energy: -76.593 flat angles C4'-P-C4' energy: -88.466 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -93.887 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: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1348.763453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.763453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.495500 (E_RNA) where: Base-Base interactions energy: -957.202 where: short stacking energy: -384.507 Base-Backbone interact. energy: 0.200 local terms energy: -394.494408 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -96.087 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -110.802 Dist. restrs. and SS energy: 2.732 (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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1251.911565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.911565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.887432 (E_RNA) where: Base-Base interactions energy: -893.234 where: short stacking energy: -349.064 Base-Backbone interact. energy: -1.869 local terms energy: -359.784654 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -89.146 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -88.532 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1203.352491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.352491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.449071 (E_RNA) where: Base-Base interactions energy: -900.931 where: short stacking energy: -342.105 Base-Backbone interact. energy: -1.655 local terms energy: -306.862555 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 6.097 (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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1619.164316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.164316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.075974 (E_RNA) where: Base-Base interactions energy: -1150.435 where: short stacking energy: -466.491 Base-Backbone interact. energy: -2.180 local terms energy: -467.460421 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -131.548 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1595.085454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.085454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.484292 (E_RNA) where: Base-Base interactions energy: -1140.972 where: short stacking energy: -470.200 Base-Backbone interact. energy: -0.275 local terms energy: -455.237305 where: bonds (distance) C4'-P energy: -79.747 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -98.008 flat angles P-C4'-P energy: -72.096 tors. eta vs tors. theta energy: -133.954 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1556.361910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.084768 (E_RNA) where: Base-Base interactions energy: -1114.990 where: short stacking energy: -452.447 Base-Backbone interact. energy: -0.747 local terms energy: -442.348198 where: bonds (distance) C4'-P energy: -86.883 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -94.736 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -121.188 Dist. restrs. and SS energy: 1.723 (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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1471.294945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.294945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.503385 (E_RNA) where: Base-Base interactions energy: -1067.878 where: short stacking energy: -437.022 Base-Backbone interact. energy: -3.104 local terms energy: -408.521942 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -80.653 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -119.093 Dist. restrs. and SS energy: 8.208 (S_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: 304 Temperature: 1.100000 Total energy: -1485.088121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.088121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.540991 (E_RNA) where: Base-Base interactions energy: -1082.125 where: short stacking energy: -443.052 Base-Backbone interact. energy: -1.669 local terms energy: -401.747326 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -79.133 flat angles C4'-P-C4' energy: -83.901 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -126.692 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1450.931227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.931227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.416684 (E_RNA) where: Base-Base interactions energy: -1058.179 where: short stacking energy: -415.387 Base-Backbone interact. energy: -1.347 local terms energy: -395.891093 where: bonds (distance) C4'-P energy: -71.527 bonds (distance) P-C4' energy: -76.128 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -109.958 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1371.097084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.097084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.085627 (E_RNA) where: Base-Base interactions energy: -969.549 where: short stacking energy: -392.689 Base-Backbone interact. energy: -1.803 local terms energy: -401.733104 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -76.278 flat angles C4'-P-C4' energy: -84.540 flat angles P-C4'-P energy: -57.461 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1329.937640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.937640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.402849 (E_RNA) where: Base-Base interactions energy: -951.844 where: short stacking energy: -380.889 Base-Backbone interact. energy: -0.770 local terms energy: -378.789033 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -80.968 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -105.382 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1271.634671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.634671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.643780 (E_RNA) where: Base-Base interactions energy: -948.488 where: short stacking energy: -381.500 Base-Backbone interact. energy: -1.363 local terms energy: -330.792999 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -72.289 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -103.089 Dist. restrs. and SS energy: 9.009 (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: 304 Temperature: 1.350000 Total energy: -1201.937598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.937598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.777433 (E_RNA) where: Base-Base interactions energy: -888.753 where: short stacking energy: -346.398 Base-Backbone interact. energy: 0.055 local terms energy: -326.079472 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -49.542 tors. eta vs tors. theta energy: -89.432 Dist. restrs. and SS energy: 12.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1623.068467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.897398 (E_RNA) where: Base-Base interactions energy: -1170.703 where: short stacking energy: -469.496 Base-Backbone interact. energy: -1.391 local terms energy: -451.803442 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -95.856 flat angles C4'-P-C4' energy: -93.834 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -128.606 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1574.409297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.803148 (E_RNA) where: Base-Base interactions energy: -1124.318 where: short stacking energy: -460.059 Base-Backbone interact. energy: -0.226 local terms energy: -451.258469 where: bonds (distance) C4'-P energy: -77.433 bonds (distance) P-C4' energy: -84.611 flat angles C4'-P-C4' energy: -97.547 flat angles P-C4'-P energy: -66.333 tors. eta vs tors. theta energy: -125.334 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1537.617704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.617704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.638515 (E_RNA) where: Base-Base interactions energy: -1100.849 where: short stacking energy: -454.413 Base-Backbone interact. energy: 2.172 local terms energy: -441.962019 where: bonds (distance) C4'-P energy: -76.904 bonds (distance) P-C4' energy: -90.204 flat angles C4'-P-C4' energy: -92.983 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -122.455 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1495.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.706637 (E_RNA) where: Base-Base interactions energy: -1071.298 where: short stacking energy: -432.802 Base-Backbone interact. energy: 0.166 local terms energy: -430.574329 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -92.664 flat angles P-C4'-P energy: -64.832 tors. eta vs tors. theta energy: -119.637 Dist. restrs. and SS energy: 6.434 (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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1485.175215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.175215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.023645 (E_RNA) where: Base-Base interactions energy: -1078.450 where: short stacking energy: -442.673 Base-Backbone interact. energy: 0.160 local terms energy: -407.733908 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -130.127 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1420.055860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.055860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.835780 (E_RNA) where: Base-Base interactions energy: -1043.755 where: short stacking energy: -413.348 Base-Backbone interact. energy: -0.793 local terms energy: -379.287375 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -77.361 flat angles C4'-P-C4' energy: -90.148 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -98.254 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1375.942997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.942997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.784988 (E_RNA) where: Base-Base interactions energy: -991.212 where: short stacking energy: -406.967 Base-Backbone interact. energy: -1.258 local terms energy: -386.314198 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -82.707 flat angles C4'-P-C4' energy: -75.898 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -113.323 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1311.603449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.603449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.150450 (E_RNA) where: Base-Base interactions energy: -951.889 where: short stacking energy: -392.226 Base-Backbone interact. energy: -0.380 local terms energy: -365.881228 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -68.070 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -109.795 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1260.108459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.108459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.877431 (E_RNA) where: Base-Base interactions energy: -908.833 where: short stacking energy: -372.740 Base-Backbone interact. energy: 1.246 local terms energy: -358.290569 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -103.100 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1184.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.787096 (E_RNA) where: Base-Base interactions energy: -854.298 where: short stacking energy: -343.646 Base-Backbone interact. energy: -0.627 local terms energy: -336.862071 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -70.391 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -95.628 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1619.197065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.197065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.903996 (E_RNA) where: Base-Base interactions energy: -1150.226 where: short stacking energy: -466.057 Base-Backbone interact. energy: -0.184 local terms energy: -470.494161 where: bonds (distance) C4'-P energy: -89.683 bonds (distance) P-C4' energy: -88.965 flat angles C4'-P-C4' energy: -90.496 flat angles P-C4'-P energy: -74.593 tors. eta vs tors. theta energy: -126.756 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1587.894490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.894490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.819227 (E_RNA) where: Base-Base interactions energy: -1133.562 where: short stacking energy: -446.315 Base-Backbone interact. energy: 1.607 local terms energy: -457.863341 where: bonds (distance) C4'-P energy: -89.324 bonds (distance) P-C4' energy: -79.334 flat angles C4'-P-C4' energy: -92.278 flat angles P-C4'-P energy: -69.921 tors. eta vs tors. theta energy: -127.007 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1558.254352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.254352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.623863 (E_RNA) where: Base-Base interactions energy: -1080.192 where: short stacking energy: -443.669 Base-Backbone interact. energy: -0.704 local terms energy: -478.727690 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -98.669 flat angles C4'-P-C4' energy: -100.435 flat angles P-C4'-P energy: -66.183 tors. eta vs tors. theta energy: -127.871 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1502.913329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.913329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.881685 (E_RNA) where: Base-Base interactions energy: -1076.486 where: short stacking energy: -457.383 Base-Backbone interact. energy: -0.198 local terms energy: -434.197673 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -93.418 flat angles P-C4'-P energy: -71.895 tors. eta vs tors. theta energy: -122.132 Dist. restrs. and SS energy: 7.968 (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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1465.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.406081 (E_RNA) where: Base-Base interactions energy: -1038.790 where: short stacking energy: -424.079 Base-Backbone interact. energy: -0.750 local terms energy: -426.865906 where: bonds (distance) C4'-P energy: -74.659 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -91.715 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -119.254 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1428.702614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.702614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.844004 (E_RNA) where: Base-Base interactions energy: -1037.460 where: short stacking energy: -400.421 Base-Backbone interact. energy: -2.731 local terms energy: -391.652281 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -79.636 flat angles C4'-P-C4' energy: -87.793 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -110.425 Dist. restrs. and SS energy: 3.141 (S_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: 306 Temperature: 1.200000 Total energy: -1385.116318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.116318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.220311 (E_RNA) where: Base-Base interactions energy: -996.774 where: short stacking energy: -391.395 Base-Backbone interact. energy: -0.986 local terms energy: -388.460644 where: bonds (distance) C4'-P energy: -68.955 bonds (distance) P-C4' energy: -77.043 flat angles C4'-P-C4' energy: -84.028 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -110.059 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1302.224004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.224004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.499495 (E_RNA) where: Base-Base interactions energy: -930.781 where: short stacking energy: -368.127 Base-Backbone interact. energy: 1.299 local terms energy: -377.017409 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -81.653 flat angles C4'-P-C4' energy: -83.631 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -103.384 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1243.008752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.008752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.559791 (E_RNA) where: Base-Base interactions energy: -879.656 where: short stacking energy: -346.478 Base-Backbone interact. energy: 0.776 local terms energy: -370.679815 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -86.113 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -90.374 Dist. restrs. and SS energy: 6.551 (S_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: 306 Temperature: 1.350000 Total energy: -1214.696069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.696069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.883151 (E_RNA) where: Base-Base interactions energy: -877.678 where: short stacking energy: -362.912 Base-Backbone interact. energy: -1.854 local terms energy: -341.350451 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -94.971 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1623.349330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.349330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.483539 (E_RNA) where: Base-Base interactions energy: -1145.838 where: short stacking energy: -475.876 Base-Backbone interact. energy: -1.386 local terms energy: -477.259558 where: bonds (distance) C4'-P energy: -85.582 bonds (distance) P-C4' energy: -88.531 flat angles C4'-P-C4' energy: -103.427 flat angles P-C4'-P energy: -67.859 tors. eta vs tors. theta energy: -131.861 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1604.358013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.358013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.346513 (E_RNA) where: Base-Base interactions energy: -1158.116 where: short stacking energy: -468.373 Base-Backbone interact. energy: 1.329 local terms energy: -448.560173 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -132.576 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: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1536.441430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.441430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.136820 (E_RNA) where: Base-Base interactions energy: -1117.074 where: short stacking energy: -450.006 Base-Backbone interact. energy: -1.474 local terms energy: -418.588767 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -78.266 flat angles C4'-P-C4' energy: -95.909 flat angles P-C4'-P energy: -55.396 tors. eta vs tors. theta energy: -120.433 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1461.711344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.711344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.377048 (E_RNA) where: Base-Base interactions energy: -1033.990 where: short stacking energy: -426.401 Base-Backbone interact. energy: -0.877 local terms energy: -428.510500 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -76.307 flat angles C4'-P-C4' energy: -92.508 flat angles P-C4'-P energy: -71.064 tors. eta vs tors. theta energy: -118.931 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1451.938726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.938726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.458799 (E_RNA) where: Base-Base interactions energy: -1059.830 where: short stacking energy: -411.276 Base-Backbone interact. energy: -2.216 local terms energy: -395.412734 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -86.986 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -110.630 Dist. restrs. and SS energy: 5.520 (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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1425.991998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.991998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.669459 (E_RNA) where: Base-Base interactions energy: -1055.978 where: short stacking energy: -395.880 Base-Backbone interact. energy: 0.738 local terms energy: -374.429787 where: bonds (distance) C4'-P energy: -71.925 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -85.242 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -100.275 Dist. restrs. and SS energy: 3.677 (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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1359.938451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.938451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.469692 (E_RNA) where: Base-Base interactions energy: -964.486 where: short stacking energy: -408.121 Base-Backbone interact. energy: -0.449 local terms energy: -400.535093 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -76.084 flat angles C4'-P-C4' energy: -89.619 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -118.240 Dist. restrs. and SS energy: 5.531 (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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1319.068377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.068377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.506003 (E_RNA) where: Base-Base interactions energy: -943.433 where: short stacking energy: -381.230 Base-Backbone interact. energy: 1.974 local terms energy: -380.046728 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -75.525 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -99.626 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1218.145956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.145956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.088397 (E_RNA) where: Base-Base interactions energy: -891.558 where: short stacking energy: -354.581 Base-Backbone interact. energy: 2.489 local terms energy: -336.020328 where: bonds (distance) C4'-P energy: -74.691 bonds (distance) P-C4' energy: -63.272 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -93.858 Dist. restrs. and SS energy: 6.942 (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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1184.333423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.333423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.149621 (E_RNA) where: Base-Base interactions energy: -866.386 where: short stacking energy: -328.542 Base-Backbone interact. energy: 1.193 local terms energy: -321.956933 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -70.937 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1625.429182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.429182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.482782 (E_RNA) where: Base-Base interactions energy: -1149.471 where: short stacking energy: -468.241 Base-Backbone interact. energy: -1.039 local terms energy: -475.973409 where: bonds (distance) C4'-P energy: -84.544 bonds (distance) P-C4' energy: -87.400 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: -130.534 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1584.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.997588 (E_RNA) where: Base-Base interactions energy: -1147.019 where: short stacking energy: -456.773 Base-Backbone interact. energy: -0.547 local terms energy: -438.432191 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -102.446 flat angles P-C4'-P energy: -65.403 tors. eta vs tors. theta energy: -122.834 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1517.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.499960 (E_RNA) where: Base-Base interactions energy: -1081.909 where: short stacking energy: -427.572 Base-Backbone interact. energy: -1.987 local terms energy: -434.603782 where: bonds (distance) C4'-P energy: -84.776 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -92.102 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -113.940 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1487.099944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.099944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.593739 (E_RNA) where: Base-Base interactions energy: -1059.037 where: short stacking energy: -444.416 Base-Backbone interact. energy: -2.768 local terms energy: -428.788872 where: bonds (distance) C4'-P energy: -68.470 bonds (distance) P-C4' energy: -78.370 flat angles C4'-P-C4' energy: -94.382 flat angles P-C4'-P energy: -65.400 tors. eta vs tors. theta energy: -122.168 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1477.994460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.994460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.777930 (E_RNA) where: Base-Base interactions energy: -1059.764 where: short stacking energy: -418.711 Base-Backbone interact. energy: -1.545 local terms energy: -418.469155 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -120.930 Dist. restrs. and SS energy: 1.783 (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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1402.775265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.775265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.742105 (E_RNA) where: Base-Base interactions energy: -1015.736 where: short stacking energy: -399.785 Base-Backbone interact. energy: 2.963 local terms energy: -395.969587 where: bonds (distance) C4'-P energy: -79.052 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: 5.967 (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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1361.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.583005 (E_RNA) where: Base-Base interactions energy: -974.188 where: short stacking energy: -395.683 Base-Backbone interact. energy: 1.210 local terms energy: -390.604887 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -81.423 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -105.930 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1314.748935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.748935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.485034 (E_RNA) where: Base-Base interactions energy: -934.824 where: short stacking energy: -375.519 Base-Backbone interact. energy: -0.517 local terms energy: -385.144561 where: bonds (distance) C4'-P energy: -83.217 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -81.808 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -96.134 Dist. restrs. and SS energy: 5.736 (S_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: 308 Temperature: 1.300000 Total energy: -1207.092842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.092842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.427343 (E_RNA) where: Base-Base interactions energy: -858.731 where: short stacking energy: -329.506 Base-Backbone interact. energy: -1.578 local terms energy: -355.118580 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -77.715 flat angles C4'-P-C4' energy: -84.948 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1251.854577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.854577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.343740 (E_RNA) where: Base-Base interactions energy: -883.417 where: short stacking energy: -361.742 Base-Backbone interact. energy: -0.963 local terms energy: -370.963006 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -83.405 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -104.169 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1626.583874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.583874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.598410 (E_RNA) where: Base-Base interactions energy: -1160.696 where: short stacking energy: -475.533 Base-Backbone interact. energy: -3.030 local terms energy: -463.872328 where: bonds (distance) C4'-P energy: -77.951 bonds (distance) P-C4' energy: -89.864 flat angles C4'-P-C4' energy: -101.747 flat angles P-C4'-P energy: -64.140 tors. eta vs tors. theta energy: -130.169 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1602.423305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.423305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.609308 (E_RNA) where: Base-Base interactions energy: -1129.278 where: short stacking energy: -460.338 Base-Backbone interact. energy: -1.178 local terms energy: -473.152914 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -89.363 flat angles C4'-P-C4' energy: -98.679 flat angles P-C4'-P energy: -77.702 tors. eta vs tors. theta energy: -133.864 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1519.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.420130 (E_RNA) where: Base-Base interactions energy: -1085.281 where: short stacking energy: -438.300 Base-Backbone interact. energy: -1.177 local terms energy: -434.962656 where: bonds (distance) C4'-P energy: -81.302 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -101.839 flat angles P-C4'-P energy: -59.043 tors. eta vs tors. theta energy: -118.831 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1489.739437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.739437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.042941 (E_RNA) where: Base-Base interactions energy: -1063.126 where: short stacking energy: -424.010 Base-Backbone interact. energy: -0.909 local terms energy: -427.007811 where: bonds (distance) C4'-P energy: -76.821 bonds (distance) P-C4' energy: -81.149 flat angles C4'-P-C4' energy: -94.329 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -116.977 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1459.410178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.410178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.582006 (E_RNA) where: Base-Base interactions energy: -1037.014 where: short stacking energy: -409.837 Base-Backbone interact. energy: -1.144 local terms energy: -422.424710 where: bonds (distance) C4'-P energy: -90.706 bonds (distance) P-C4' energy: -76.360 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1434.244043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.244043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.178530 (E_RNA) where: Base-Base interactions energy: -1050.833 where: short stacking energy: -406.653 Base-Backbone interact. energy: 1.004 local terms energy: -389.350078 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -56.202 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1363.408961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.408961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.769245 (E_RNA) where: Base-Base interactions energy: -966.747 where: short stacking energy: -395.483 Base-Backbone interact. energy: 0.014 local terms energy: -398.036374 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -91.871 flat angles P-C4'-P energy: -67.225 tors. eta vs tors. theta energy: -101.344 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1304.046822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.046822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.555087 (E_RNA) where: Base-Base interactions energy: -930.108 where: short stacking energy: -378.327 Base-Backbone interact. energy: 0.390 local terms energy: -375.836970 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -84.605 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -102.011 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1230.995569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.995569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.622795 (E_RNA) where: Base-Base interactions energy: -904.803 where: short stacking energy: -361.182 Base-Backbone interact. energy: 0.376 local terms energy: -333.195705 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -81.223 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -90.044 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1190.905074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.905074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.521504 (E_RNA) where: Base-Base interactions energy: -857.599 where: short stacking energy: -366.460 Base-Backbone interact. energy: -1.609 local terms energy: -338.313692 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1619.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.766773 (E_RNA) where: Base-Base interactions energy: -1138.201 where: short stacking energy: -464.172 Base-Backbone interact. energy: -1.780 local terms energy: -480.786000 where: bonds (distance) C4'-P energy: -92.583 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -99.654 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -127.673 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1595.956993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.956993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.426301 (E_RNA) where: Base-Base interactions energy: -1131.109 where: short stacking energy: -449.657 Base-Backbone interact. energy: -1.922 local terms energy: -464.395112 where: bonds (distance) C4'-P energy: -83.996 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -103.142 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -131.454 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1508.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.993171 (E_RNA) where: Base-Base interactions energy: -1086.081 where: short stacking energy: -440.740 Base-Backbone interact. energy: -1.997 local terms energy: -421.915932 where: bonds (distance) C4'-P energy: -77.219 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -122.634 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1527.167644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.167644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.288754 (E_RNA) where: Base-Base interactions energy: -1110.091 where: short stacking energy: -445.717 Base-Backbone interact. energy: -1.466 local terms energy: -417.732472 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -88.931 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -123.998 Dist. restrs. and SS energy: 2.121 (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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1450.820886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.820886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.367533 (E_RNA) where: Base-Base interactions energy: -1032.268 where: short stacking energy: -401.997 Base-Backbone interact. energy: -2.611 local terms energy: -417.487959 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -84.327 flat angles C4'-P-C4' energy: -87.758 flat angles P-C4'-P energy: -65.037 tors. eta vs tors. theta energy: -110.318 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1392.877928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.877928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.090197 (E_RNA) where: Base-Base interactions energy: -1013.759 where: short stacking energy: -405.130 Base-Backbone interact. energy: -2.958 local terms energy: -381.373180 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1373.538859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.538859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.227329 (E_RNA) where: Base-Base interactions energy: -986.346 where: short stacking energy: -401.585 Base-Backbone interact. energy: -0.958 local terms energy: -390.923661 where: bonds (distance) C4'-P energy: -74.670 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -84.160 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -118.786 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1308.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.932224 (E_RNA) where: Base-Base interactions energy: -928.872 where: short stacking energy: -367.921 Base-Backbone interact. energy: -1.017 local terms energy: -381.042878 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -77.854 flat angles C4'-P-C4' energy: -82.397 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -100.093 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1267.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.132394 (E_RNA) where: Base-Base interactions energy: -923.209 where: short stacking energy: -343.504 Base-Backbone interact. energy: 4.135 local terms energy: -350.058420 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -93.340 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1202.603539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.603539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.577717 (E_RNA) where: Base-Base interactions energy: -887.651 where: short stacking energy: -354.810 Base-Backbone interact. energy: 1.909 local terms energy: -326.836556 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -82.480 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1622.133339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.133339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.455345 (E_RNA) where: Base-Base interactions energy: -1148.457 where: short stacking energy: -472.568 Base-Backbone interact. energy: -0.220 local terms energy: -474.778911 where: bonds (distance) C4'-P energy: -85.062 bonds (distance) P-C4' energy: -85.912 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -70.273 tors. eta vs tors. theta energy: -135.456 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1603.035763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.035763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.618786 (E_RNA) where: Base-Base interactions energy: -1152.501 where: short stacking energy: -457.102 Base-Backbone interact. energy: -2.254 local terms energy: -449.864406 where: bonds (distance) C4'-P energy: -77.957 bonds (distance) P-C4' energy: -79.295 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -66.373 tors. eta vs tors. theta energy: -129.795 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1537.479058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.479058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.585482 (E_RNA) where: Base-Base interactions energy: -1102.421 where: short stacking energy: -464.497 Base-Backbone interact. energy: 0.834 local terms energy: -437.998751 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -99.135 flat angles P-C4'-P energy: -66.832 tors. eta vs tors. theta energy: -129.391 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1500.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.659574 (E_RNA) where: Base-Base interactions energy: -1076.847 where: short stacking energy: -426.350 Base-Backbone interact. energy: 1.251 local terms energy: -426.063562 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -92.878 flat angles C4'-P-C4' energy: -88.777 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -116.004 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1426.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.526758 (E_RNA) where: Base-Base interactions energy: -1022.884 where: short stacking energy: -408.147 Base-Backbone interact. energy: -1.766 local terms energy: -404.876571 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -112.659 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1409.520706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.520706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.840483 (E_RNA) where: Base-Base interactions energy: -1022.259 where: short stacking energy: -387.809 Base-Backbone interact. energy: -0.732 local terms energy: -389.849279 where: bonds (distance) C4'-P energy: -78.900 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 3.320 (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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1354.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.441458 (E_RNA) where: Base-Base interactions energy: -977.307 where: short stacking energy: -399.060 Base-Backbone interact. energy: 0.193 local terms energy: -382.326907 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -97.414 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1260.241666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.241666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.238479 (E_RNA) where: Base-Base interactions energy: -919.245 where: short stacking energy: -369.712 Base-Backbone interact. energy: -0.943 local terms energy: -352.050046 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -93.016 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1296.412803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.412803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.618278 (E_RNA) where: Base-Base interactions energy: -931.508 where: short stacking energy: -378.162 Base-Backbone interact. energy: -0.243 local terms energy: -372.867150 where: bonds (distance) C4'-P energy: -74.853 bonds (distance) P-C4' energy: -78.199 flat angles C4'-P-C4' energy: -76.598 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1212.789439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.789439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.602486 (E_RNA) where: Base-Base interactions energy: -876.424 where: short stacking energy: -346.937 Base-Backbone interact. energy: 0.241 local terms energy: -342.419587 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -68.292 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -101.221 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1624.528833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.528833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.688895 (E_RNA) where: Base-Base interactions energy: -1161.000 where: short stacking energy: -476.159 Base-Backbone interact. energy: -0.663 local terms energy: -464.025145 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -87.249 flat angles C4'-P-C4' energy: -94.535 flat angles P-C4'-P energy: -69.801 tors. eta vs tors. theta energy: -127.758 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1597.234069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.234069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.301051 (E_RNA) where: Base-Base interactions energy: -1123.719 where: short stacking energy: -455.340 Base-Backbone interact. energy: -1.446 local terms energy: -474.135656 where: bonds (distance) C4'-P energy: -88.687 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -98.117 flat angles P-C4'-P energy: -69.004 tors. eta vs tors. theta energy: -133.082 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1536.949065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.949065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.228876 (E_RNA) where: Base-Base interactions energy: -1084.360 where: short stacking energy: -444.203 Base-Backbone interact. energy: -0.251 local terms energy: -453.616951 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -94.208 flat angles C4'-P-C4' energy: -91.480 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -130.164 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1504.505189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.505189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.939391 (E_RNA) where: Base-Base interactions energy: -1068.873 where: short stacking energy: -449.361 Base-Backbone interact. energy: -1.383 local terms energy: -439.683243 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -83.096 flat angles C4'-P-C4' energy: -95.764 flat angles P-C4'-P energy: -57.806 tors. eta vs tors. theta energy: -125.810 Dist. restrs. and SS energy: 5.434 (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: 312 Temperature: 1.100000 Total energy: -1439.245262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.245262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.339793 (E_RNA) where: Base-Base interactions energy: -1040.169 where: short stacking energy: -424.648 Base-Backbone interact. energy: -0.909 local terms energy: -400.261779 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -85.259 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -118.141 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1412.015321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.288608 (E_RNA) where: Base-Base interactions energy: -1044.360 where: short stacking energy: -413.124 Base-Backbone interact. energy: -0.972 local terms energy: -375.956629 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -78.333 flat angles C4'-P-C4' energy: -87.813 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: 9.273 (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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1371.736426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.736426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.321741 (E_RNA) where: Base-Base interactions energy: -974.585 where: short stacking energy: -388.555 Base-Backbone interact. energy: -2.517 local terms energy: -401.219293 where: bonds (distance) C4'-P energy: -80.366 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -87.792 flat angles P-C4'-P energy: -61.582 tors. eta vs tors. theta energy: -106.062 Dist. restrs. and SS energy: 6.585 (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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1355.316514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.316514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.858661 (E_RNA) where: Base-Base interactions energy: -970.238 where: short stacking energy: -396.374 Base-Backbone interact. energy: -1.790 local terms energy: -384.831291 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -86.506 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -115.392 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1280.475120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.854721 (E_RNA) where: Base-Base interactions energy: -911.745 where: short stacking energy: -361.275 Base-Backbone interact. energy: -0.023 local terms energy: -377.087202 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -81.672 flat angles C4'-P-C4' energy: -81.150 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -92.258 Dist. restrs. and SS energy: 8.380 (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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1220.712220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.712220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.095240 (E_RNA) where: Base-Base interactions energy: -853.129 where: short stacking energy: -321.873 Base-Backbone interact. energy: -1.579 local terms energy: -370.386849 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -88.540 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1630.744452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.744452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.030257 (E_RNA) where: Base-Base interactions energy: -1153.336 where: short stacking energy: -468.273 Base-Backbone interact. energy: 1.506 local terms energy: -480.200101 where: bonds (distance) C4'-P energy: -83.322 bonds (distance) P-C4' energy: -99.109 flat angles C4'-P-C4' energy: -94.836 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -134.026 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1601.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.531872 (E_RNA) where: Base-Base interactions energy: -1131.157 where: short stacking energy: -458.566 Base-Backbone interact. energy: -0.696 local terms energy: -472.678717 where: bonds (distance) C4'-P energy: -90.582 bonds (distance) P-C4' energy: -89.601 flat angles C4'-P-C4' energy: -99.469 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -133.318 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1531.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.418055 (E_RNA) where: Base-Base interactions energy: -1101.852 where: short stacking energy: -438.816 Base-Backbone interact. energy: 0.745 local terms energy: -431.310205 where: bonds (distance) C4'-P energy: -76.450 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -100.323 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -120.431 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1492.891092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.891092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.331822 (E_RNA) where: Base-Base interactions energy: -1073.587 where: short stacking energy: -436.494 Base-Backbone interact. energy: -0.522 local terms energy: -420.223112 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -127.157 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1498.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.524903 (E_RNA) where: Base-Base interactions energy: -1059.076 where: short stacking energy: -428.319 Base-Backbone interact. energy: 0.810 local terms energy: -443.259003 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -88.658 flat angles P-C4'-P energy: -73.948 tors. eta vs tors. theta energy: -123.743 Dist. restrs. and SS energy: 3.051 (S_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: 313 Temperature: 1.150000 Total energy: -1342.336364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.336364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.984166 (E_RNA) where: Base-Base interactions energy: -948.799 where: short stacking energy: -382.611 Base-Backbone interact. energy: -1.896 local terms energy: -397.289538 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -93.794 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -105.608 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1389.919033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.919033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.012571 (E_RNA) where: Base-Base interactions energy: -1027.985 where: short stacking energy: -377.562 Base-Backbone interact. energy: -2.062 local terms energy: -361.966141 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -95.293 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1345.443294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.443294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.894323 (E_RNA) where: Base-Base interactions energy: -942.232 where: short stacking energy: -372.805 Base-Backbone interact. energy: 1.515 local terms energy: -406.177546 where: bonds (distance) C4'-P energy: -76.822 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -87.572 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -108.360 Dist. restrs. and SS energy: 1.451 (S_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: 313 Temperature: 1.300000 Total energy: -1274.343697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.343697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.714440 (E_RNA) where: Base-Base interactions energy: -918.094 where: short stacking energy: -363.302 Base-Backbone interact. energy: 5.239 local terms energy: -363.859953 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -71.029 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -101.459 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1277.545373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.545373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.540714 (E_RNA) where: Base-Base interactions energy: -950.284 where: short stacking energy: -360.994 Base-Backbone interact. energy: -1.430 local terms energy: -330.826156 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -96.533 Dist. restrs. and SS energy: 4.995 (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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1623.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.459343 (E_RNA) where: Base-Base interactions energy: -1186.615 where: short stacking energy: -485.646 Base-Backbone interact. energy: 1.590 local terms energy: -439.434738 where: bonds (distance) C4'-P energy: -77.750 bonds (distance) P-C4' energy: -75.331 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -60.771 tors. eta vs tors. theta energy: -135.973 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1567.104577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.104577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.139353 (E_RNA) where: Base-Base interactions energy: -1134.506 where: short stacking energy: -467.025 Base-Backbone interact. energy: -0.935 local terms energy: -433.698301 where: bonds (distance) C4'-P energy: -72.726 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -94.196 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -130.604 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1507.589200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.589200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.115667 (E_RNA) where: Base-Base interactions energy: -1058.295 where: short stacking energy: -457.702 Base-Backbone interact. energy: -1.986 local terms energy: -448.834876 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -82.154 flat angles C4'-P-C4' energy: -99.740 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -130.586 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1536.714119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.714119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.224538 (E_RNA) where: Base-Base interactions energy: -1103.055 where: short stacking energy: -430.334 Base-Backbone interact. energy: -1.419 local terms energy: -433.751217 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -85.863 flat angles C4'-P-C4' energy: -86.245 flat angles P-C4'-P energy: -65.090 tors. eta vs tors. theta energy: -123.605 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1432.037054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.037054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.861772 (E_RNA) where: Base-Base interactions energy: -1041.027 where: short stacking energy: -420.318 Base-Backbone interact. energy: 1.883 local terms energy: -394.717913 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -90.762 flat angles P-C4'-P energy: -56.278 tors. eta vs tors. theta energy: -119.773 Dist. restrs. and SS energy: 1.825 (S_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: 314 Temperature: 1.150000 Total energy: -1355.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.939262 (E_RNA) where: Base-Base interactions energy: -951.177 where: short stacking energy: -394.734 Base-Backbone interact. energy: -1.742 local terms energy: -414.020869 where: bonds (distance) C4'-P energy: -72.210 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -93.538 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -113.941 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1381.801299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.801299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.117038 (E_RNA) where: Base-Base interactions energy: -1006.768 where: short stacking energy: -384.889 Base-Backbone interact. energy: -1.112 local terms energy: -376.237357 where: bonds (distance) C4'-P energy: -71.227 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -89.536 flat angles P-C4'-P energy: -56.876 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: 2.316 (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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1322.158203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.562135 (E_RNA) where: Base-Base interactions energy: -945.831 where: short stacking energy: -384.185 Base-Backbone interact. energy: -1.361 local terms energy: -377.369929 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -97.213 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -105.582 Dist. restrs. and SS energy: 2.404 (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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1232.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.295228 (E_RNA) where: Base-Base interactions energy: -868.289 where: short stacking energy: -343.626 Base-Backbone interact. energy: -1.002 local terms energy: -366.004222 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -78.913 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1227.801899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.801899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.355599 (E_RNA) where: Base-Base interactions energy: -908.220 where: short stacking energy: -373.801 Base-Backbone interact. energy: 1.433 local terms energy: -323.568531 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -98.553 Dist. restrs. and SS energy: 2.554 (S_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: 315 Temperature: 0.900000 Total energy: -1617.115380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.115380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.319904 (E_RNA) where: Base-Base interactions energy: -1163.411 where: short stacking energy: -480.215 Base-Backbone interact. energy: 2.393 local terms energy: -457.301403 where: bonds (distance) C4'-P energy: -77.082 bonds (distance) P-C4' energy: -88.012 flat angles C4'-P-C4' energy: -96.158 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -130.940 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1594.686859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.686859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.815255 (E_RNA) where: Base-Base interactions energy: -1126.363 where: short stacking energy: -471.154 Base-Backbone interact. energy: -0.390 local terms energy: -470.061859 where: bonds (distance) C4'-P energy: -84.427 bonds (distance) P-C4' energy: -82.661 flat angles C4'-P-C4' energy: -103.077 flat angles P-C4'-P energy: -68.872 tors. eta vs tors. theta energy: -131.024 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1544.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.810636 (E_RNA) where: Base-Base interactions energy: -1103.152 where: short stacking energy: -454.936 Base-Backbone interact. energy: 1.557 local terms energy: -444.215261 where: bonds (distance) C4'-P energy: -72.815 bonds (distance) P-C4' energy: -82.350 flat angles C4'-P-C4' energy: -88.297 flat angles P-C4'-P energy: -72.188 tors. eta vs tors. theta energy: -128.565 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1530.958096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.958096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.857801 (E_RNA) where: Base-Base interactions energy: -1099.426 where: short stacking energy: -447.539 Base-Backbone interact. energy: -1.092 local terms energy: -431.339768 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -91.422 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -129.884 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1447.707685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.707685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.419280 (E_RNA) where: Base-Base interactions energy: -1032.128 where: short stacking energy: -441.675 Base-Backbone interact. energy: -1.455 local terms energy: -417.836719 where: bonds (distance) C4'-P energy: -76.607 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -119.154 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1427.242874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.242874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.628793 (E_RNA) where: Base-Base interactions energy: -1030.915 where: short stacking energy: -393.043 Base-Backbone interact. energy: -2.348 local terms energy: -400.366585 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -78.007 flat angles C4'-P-C4' energy: -78.856 flat angles P-C4'-P energy: -61.770 tors. eta vs tors. theta energy: -109.670 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1306.391786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.391786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.972957 (E_RNA) where: Base-Base interactions energy: -925.413 where: short stacking energy: -375.389 Base-Backbone interact. energy: -2.460 local terms energy: -383.099887 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -89.824 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -103.852 Dist. restrs. and SS energy: 4.581 (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: 315 Temperature: 1.250000 Total energy: -1331.023673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.023673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.873730 (E_RNA) where: Base-Base interactions energy: -947.965 where: short stacking energy: -388.258 Base-Backbone interact. energy: -2.544 local terms energy: -383.365221 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -95.861 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -104.081 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1237.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.132691 (E_RNA) where: Base-Base interactions energy: -884.831 where: short stacking energy: -357.183 Base-Backbone interact. energy: 1.008 local terms energy: -358.309893 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -87.653 Dist. restrs. and SS energy: 4.396 (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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1209.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.402677 (E_RNA) where: Base-Base interactions energy: -897.163 where: short stacking energy: -354.593 Base-Backbone interact. energy: -0.054 local terms energy: -323.186050 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -96.501 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1623.209759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.209759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.897521 (E_RNA) where: Base-Base interactions energy: -1172.458 where: short stacking energy: -478.418 Base-Backbone interact. energy: -0.282 local terms energy: -451.157388 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -88.257 flat angles C4'-P-C4' energy: -89.469 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -131.100 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1582.972349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.972349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.033342 (E_RNA) where: Base-Base interactions energy: -1118.405 where: short stacking energy: -471.145 Base-Backbone interact. energy: 0.370 local terms energy: -466.998486 where: bonds (distance) C4'-P energy: -84.202 bonds (distance) P-C4' energy: -82.907 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -66.651 tors. eta vs tors. theta energy: -132.463 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1521.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.016261 (E_RNA) where: Base-Base interactions energy: -1086.849 where: short stacking energy: -447.786 Base-Backbone interact. energy: 0.017 local terms energy: -435.184742 where: bonds (distance) C4'-P energy: -83.115 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -97.774 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -118.661 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1508.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.372537 (E_RNA) where: Base-Base interactions energy: -1073.328 where: short stacking energy: -438.504 Base-Backbone interact. energy: 1.013 local terms energy: -438.057486 where: bonds (distance) C4'-P energy: -68.744 bonds (distance) P-C4' energy: -83.508 flat angles C4'-P-C4' energy: -93.799 flat angles P-C4'-P energy: -66.599 tors. eta vs tors. theta energy: -125.408 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1421.574822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.574822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.256379 (E_RNA) where: Base-Base interactions energy: -1008.183 where: short stacking energy: -412.507 Base-Backbone interact. energy: -4.187 local terms energy: -409.886327 where: bonds (distance) C4'-P energy: -70.151 bonds (distance) P-C4' energy: -87.514 flat angles C4'-P-C4' energy: -92.779 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -113.365 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: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1429.994196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.994196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.664887 (E_RNA) where: Base-Base interactions energy: -1025.753 where: short stacking energy: -401.632 Base-Backbone interact. energy: -2.058 local terms energy: -406.854081 where: bonds (distance) C4'-P energy: -81.525 bonds (distance) P-C4' energy: -77.346 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -106.557 Dist. restrs. and SS energy: 4.671 (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: 316 Temperature: 1.200000 Total energy: -1334.207896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.207896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.876441 (E_RNA) where: Base-Base interactions energy: -963.217 where: short stacking energy: -406.131 Base-Backbone interact. energy: 0.079 local terms energy: -373.738471 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -84.185 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -106.770 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1340.136621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.136621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.411881 (E_RNA) where: Base-Base interactions energy: -963.533 where: short stacking energy: -398.656 Base-Backbone interact. energy: -1.431 local terms energy: -378.447829 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -65.561 flat angles C4'-P-C4' energy: -85.488 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: 3.275 (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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1272.358045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.358045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.376415 (E_RNA) where: Base-Base interactions energy: -927.350 where: short stacking energy: -373.871 Base-Backbone interact. energy: 2.049 local terms energy: -357.075110 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -72.274 flat angles C4'-P-C4' energy: -81.175 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -102.735 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1184.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.169491 (E_RNA) where: Base-Base interactions energy: -838.192 where: short stacking energy: -318.525 Base-Backbone interact. energy: -3.086 local terms energy: -348.891584 where: bonds (distance) C4'-P energy: -66.301 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -85.351 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -86.064 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1599.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.953100 (E_RNA) where: Base-Base interactions energy: -1144.335 where: short stacking energy: -461.289 Base-Backbone interact. energy: -1.040 local terms energy: -454.578230 where: bonds (distance) C4'-P energy: -88.216 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -97.710 flat angles P-C4'-P energy: -66.527 tors. eta vs tors. theta energy: -124.731 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1564.632607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.632607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.496485 (E_RNA) where: Base-Base interactions energy: -1096.336 where: short stacking energy: -451.022 Base-Backbone interact. energy: 3.648 local terms energy: -473.808300 where: bonds (distance) C4'-P energy: -85.516 bonds (distance) P-C4' energy: -92.406 flat angles C4'-P-C4' energy: -102.283 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -122.990 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1541.752007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.752007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.610989 (E_RNA) where: Base-Base interactions energy: -1085.489 where: short stacking energy: -451.275 Base-Backbone interact. energy: -0.682 local terms energy: -456.439355 where: bonds (distance) C4'-P energy: -86.330 bonds (distance) P-C4' energy: -87.790 flat angles C4'-P-C4' energy: -95.194 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -128.831 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1494.165266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.165266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.457587 (E_RNA) where: Base-Base interactions energy: -1071.433 where: short stacking energy: -427.414 Base-Backbone interact. energy: -0.894 local terms energy: -423.131134 where: bonds (distance) C4'-P energy: -76.915 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -87.512 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -119.294 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1479.796747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.796747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.884145 (E_RNA) where: Base-Base interactions energy: -1066.796 where: short stacking energy: -447.675 Base-Backbone interact. energy: 1.284 local terms energy: -417.372846 where: bonds (distance) C4'-P energy: -78.498 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -130.947 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1440.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.757053 (E_RNA) where: Base-Base interactions energy: -1057.847 where: short stacking energy: -408.070 Base-Backbone interact. energy: 7.198 local terms energy: -392.107933 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -80.505 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -58.120 tors. eta vs tors. theta energy: -108.834 Dist. restrs. and SS energy: 2.248 (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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1329.964625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.022073 (E_RNA) where: Base-Base interactions energy: -937.603 where: short stacking energy: -371.463 Base-Backbone interact. energy: -1.339 local terms energy: -396.080216 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -88.994 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -106.657 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1330.732319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.732319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.311230 (E_RNA) where: Base-Base interactions energy: -948.036 where: short stacking energy: -385.270 Base-Backbone interact. energy: -0.225 local terms energy: -384.050413 where: bonds (distance) C4'-P energy: -73.522 bonds (distance) P-C4' energy: -80.424 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -104.125 Dist. restrs. and SS energy: 1.579 (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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1251.667139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.389199 (E_RNA) where: Base-Base interactions energy: -919.919 where: short stacking energy: -361.146 Base-Backbone interact. energy: -1.300 local terms energy: -335.170259 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -70.724 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -96.576 Dist. restrs. and SS energy: 4.722 (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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1194.238171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.238171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.471817 (E_RNA) where: Base-Base interactions energy: -870.529 where: short stacking energy: -342.255 Base-Backbone interact. energy: 0.056 local terms energy: -330.998595 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1606.703919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.703919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.191331 (E_RNA) where: Base-Base interactions energy: -1146.591 where: short stacking energy: -464.742 Base-Backbone interact. energy: 0.155 local terms energy: -461.755225 where: bonds (distance) C4'-P energy: -91.684 bonds (distance) P-C4' energy: -87.652 flat angles C4'-P-C4' energy: -94.862 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -122.451 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1571.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.270540 (E_RNA) where: Base-Base interactions energy: -1100.257 where: short stacking energy: -464.277 Base-Backbone interact. energy: 2.133 local terms energy: -476.146302 where: bonds (distance) C4'-P energy: -82.001 bonds (distance) P-C4' energy: -89.623 flat angles C4'-P-C4' energy: -101.351 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -133.266 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1532.795121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.795121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.048358 (E_RNA) where: Base-Base interactions energy: -1092.166 where: short stacking energy: -436.078 Base-Backbone interact. energy: -0.171 local terms energy: -441.711019 where: bonds (distance) C4'-P energy: -83.299 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -90.787 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -130.923 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1509.760255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.760255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.453949 (E_RNA) where: Base-Base interactions energy: -1091.842 where: short stacking energy: -440.874 Base-Backbone interact. energy: -1.345 local terms energy: -417.267348 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -85.153 flat angles C4'-P-C4' energy: -87.547 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: -118.219 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1458.155753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.155753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.512443 (E_RNA) where: Base-Base interactions energy: -1033.296 where: short stacking energy: -422.921 Base-Backbone interact. energy: -0.898 local terms energy: -425.318113 where: bonds (distance) C4'-P energy: -78.027 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -100.453 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -118.053 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1392.091317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.091317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.119635 (E_RNA) where: Base-Base interactions energy: -1010.068 where: short stacking energy: -394.359 Base-Backbone interact. energy: -0.465 local terms energy: -388.586807 where: bonds (distance) C4'-P energy: -76.418 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -108.916 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1296.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.688707 (E_RNA) where: Base-Base interactions energy: -925.131 where: short stacking energy: -376.675 Base-Backbone interact. energy: -2.010 local terms energy: -373.547879 where: bonds (distance) C4'-P energy: -75.342 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -73.111 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -100.571 Dist. restrs. and SS energy: 3.780 (S_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: 318 Temperature: 1.250000 Total energy: -1341.728346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.728346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.199644 (E_RNA) where: Base-Base interactions energy: -951.475 where: short stacking energy: -396.191 Base-Backbone interact. energy: -1.481 local terms energy: -390.243019 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -75.641 flat angles C4'-P-C4' energy: -86.451 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -105.841 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1219.543753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.543753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.425994 (E_RNA) where: Base-Base interactions energy: -855.249 where: short stacking energy: -354.578 Base-Backbone interact. energy: -0.804 local terms energy: -367.372106 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -73.574 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -88.737 Dist. restrs. and SS energy: 3.882 (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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1206.775686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.775686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.390360 (E_RNA) where: Base-Base interactions energy: -859.664 where: short stacking energy: -349.345 Base-Backbone interact. energy: -1.062 local terms energy: -359.664007 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 13.615 (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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1608.348891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.348891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.136492 (E_RNA) where: Base-Base interactions energy: -1151.470 where: short stacking energy: -459.847 Base-Backbone interact. energy: -2.637 local terms energy: -456.029489 where: bonds (distance) C4'-P energy: -79.606 bonds (distance) P-C4' energy: -84.712 flat angles C4'-P-C4' energy: -94.863 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1579.005820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.005820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.056630 (E_RNA) where: Base-Base interactions energy: -1123.390 where: short stacking energy: -446.492 Base-Backbone interact. energy: 1.724 local terms energy: -458.390740 where: bonds (distance) C4'-P energy: -82.950 bonds (distance) P-C4' energy: -83.214 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -70.911 tors. eta vs tors. theta energy: -125.784 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1537.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.342358 (E_RNA) where: Base-Base interactions energy: -1082.370 where: short stacking energy: -448.740 Base-Backbone interact. energy: -1.747 local terms energy: -455.225606 where: bonds (distance) C4'-P energy: -78.148 bonds (distance) P-C4' energy: -83.044 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -136.022 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1516.838012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.838012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.673698 (E_RNA) where: Base-Base interactions energy: -1094.988 where: short stacking energy: -450.077 Base-Backbone interact. energy: -0.052 local terms energy: -423.632763 where: bonds (distance) C4'-P energy: -67.226 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -100.264 flat angles P-C4'-P energy: -61.808 tors. eta vs tors. theta energy: -122.475 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1486.507113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.507113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.031311 (E_RNA) where: Base-Base interactions energy: -1061.272 where: short stacking energy: -438.566 Base-Backbone interact. energy: 0.184 local terms energy: -426.942570 where: bonds (distance) C4'-P energy: -82.654 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -96.574 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -121.643 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1359.157240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.157240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.471509 (E_RNA) where: Base-Base interactions energy: -995.208 where: short stacking energy: -407.438 Base-Backbone interact. energy: -0.873 local terms energy: -371.390820 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -73.534 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -112.020 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1332.133466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.133466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.801187 (E_RNA) where: Base-Base interactions energy: -962.818 where: short stacking energy: -365.967 Base-Backbone interact. energy: -1.281 local terms energy: -371.701766 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -89.767 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1273.876168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.876168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.337233 (E_RNA) where: Base-Base interactions energy: -912.432 where: short stacking energy: -366.304 Base-Backbone interact. energy: 3.915 local terms energy: -369.819917 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -90.790 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -103.382 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1214.837301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.837301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.384198 (E_RNA) where: Base-Base interactions energy: -888.666 where: short stacking energy: -358.094 Base-Backbone interact. energy: -1.810 local terms energy: -327.908159 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -85.964 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1230.467697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.467697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.625932 (E_RNA) where: Base-Base interactions energy: -881.628 where: short stacking energy: -345.595 Base-Backbone interact. energy: -0.641 local terms energy: -354.356958 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -82.450 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1622.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.021751 (E_RNA) where: Base-Base interactions energy: -1153.278 where: short stacking energy: -469.914 Base-Backbone interact. energy: -1.229 local terms energy: -469.515525 where: bonds (distance) C4'-P energy: -80.405 bonds (distance) P-C4' energy: -93.817 flat angles C4'-P-C4' energy: -98.649 flat angles P-C4'-P energy: -66.210 tors. eta vs tors. theta energy: -130.435 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1578.894960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.894960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.884905 (E_RNA) where: Base-Base interactions energy: -1131.842 where: short stacking energy: -461.294 Base-Backbone interact. energy: 0.176 local terms energy: -449.219297 where: bonds (distance) C4'-P energy: -81.180 bonds (distance) P-C4' energy: -90.719 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -125.660 Dist. restrs. and SS energy: 1.990 (S_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: 320 Temperature: 1.000000 Total energy: -1537.623316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.623316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.254324 (E_RNA) where: Base-Base interactions energy: -1108.820 where: short stacking energy: -459.739 Base-Backbone interact. energy: 0.262 local terms energy: -430.696064 where: bonds (distance) C4'-P energy: -78.476 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -90.354 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -120.307 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1509.602495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.602495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.530589 (E_RNA) where: Base-Base interactions energy: -1082.997 where: short stacking energy: -444.156 Base-Backbone interact. energy: -0.456 local terms energy: -431.077517 where: bonds (distance) C4'-P energy: -85.495 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -89.277 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -127.173 Dist. restrs. and SS energy: 4.928 (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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1384.469747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.469747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.353757 (E_RNA) where: Base-Base interactions energy: -990.917 where: short stacking energy: -408.761 Base-Backbone interact. energy: -1.820 local terms energy: -397.616671 where: bonds (distance) C4'-P energy: -72.261 bonds (distance) P-C4' energy: -74.001 flat angles C4'-P-C4' energy: -86.070 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -105.446 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1456.976306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.976306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.677977 (E_RNA) where: Base-Base interactions energy: -1030.685 where: short stacking energy: -426.015 Base-Backbone interact. energy: 0.297 local terms energy: -428.290316 where: bonds (distance) C4'-P energy: -82.791 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -130.100 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1362.212970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.212970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.401484 (E_RNA) where: Base-Base interactions energy: -985.980 where: short stacking energy: -396.516 Base-Backbone interact. energy: -1.912 local terms energy: -375.509300 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -83.188 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -105.253 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1292.943663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.943663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.314093 (E_RNA) where: Base-Base interactions energy: -946.834 where: short stacking energy: -381.878 Base-Backbone interact. energy: 0.792 local terms energy: -356.271758 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -108.180 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1292.695747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.695747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.320578 (E_RNA) where: Base-Base interactions energy: -926.331 where: short stacking energy: -367.957 Base-Backbone interact. energy: -2.578 local terms energy: -376.411184 where: bonds (distance) C4'-P energy: -81.986 bonds (distance) P-C4' energy: -83.315 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -90.712 Dist. restrs. and SS energy: 12.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1166.073878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.073878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.096649 (E_RNA) where: Base-Base interactions energy: -857.893 where: short stacking energy: -339.905 Base-Backbone interact. energy: 6.807 local terms energy: -327.010800 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -84.411 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1625.508416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.508416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.023622 (E_RNA) where: Base-Base interactions energy: -1140.097 where: short stacking energy: -474.109 Base-Backbone interact. energy: 1.042 local terms energy: -486.968398 where: bonds (distance) C4'-P energy: -91.647 bonds (distance) P-C4' energy: -92.233 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -68.634 tors. eta vs tors. theta energy: -132.898 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1577.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.539112 (E_RNA) where: Base-Base interactions energy: -1133.022 where: short stacking energy: -453.923 Base-Backbone interact. energy: -0.433 local terms energy: -445.084238 where: bonds (distance) C4'-P energy: -91.264 bonds (distance) P-C4' energy: -78.830 flat angles C4'-P-C4' energy: -96.255 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -121.429 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1541.670696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.670696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.699833 (E_RNA) where: Base-Base interactions energy: -1086.108 where: short stacking energy: -440.508 Base-Backbone interact. energy: -2.165 local terms energy: -454.426855 where: bonds (distance) C4'-P energy: -82.173 bonds (distance) P-C4' energy: -90.637 flat angles C4'-P-C4' energy: -92.806 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -124.087 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1520.448037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.448037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.132579 (E_RNA) where: Base-Base interactions energy: -1092.722 where: short stacking energy: -430.628 Base-Backbone interact. energy: -1.049 local terms energy: -428.361123 where: bonds (distance) C4'-P energy: -77.218 bonds (distance) P-C4' energy: -92.236 flat angles C4'-P-C4' energy: -90.936 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -119.600 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1388.981664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.981664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.442754 (E_RNA) where: Base-Base interactions energy: -981.809 where: short stacking energy: -396.399 Base-Backbone interact. energy: 2.253 local terms energy: -413.886728 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -85.280 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -115.253 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1371.187448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.187448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.245963 (E_RNA) where: Base-Base interactions energy: -961.259 where: short stacking energy: -372.655 Base-Backbone interact. energy: -3.139 local terms energy: -407.847731 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -79.509 flat angles C4'-P-C4' energy: -87.756 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -104.062 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1400.468819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.468819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.963781 (E_RNA) where: Base-Base interactions energy: -1013.133 where: short stacking energy: -412.654 Base-Backbone interact. energy: 2.540 local terms energy: -391.371537 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -84.097 flat angles P-C4'-P energy: -50.446 tors. eta vs tors. theta energy: -119.695 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1341.106113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.106113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.320183 (E_RNA) where: Base-Base interactions energy: -953.796 where: short stacking energy: -371.977 Base-Backbone interact. energy: -0.317 local terms energy: -390.207179 where: bonds (distance) C4'-P energy: -73.369 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -87.890 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: 3.214 (S_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: 321 Temperature: 1.300000 Total energy: -1237.680875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.680875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.908559 (E_RNA) where: Base-Base interactions energy: -912.656 where: short stacking energy: -377.080 Base-Backbone interact. energy: -1.839 local terms energy: -340.413899 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -104.297 Dist. restrs. and SS energy: 17.228 (S_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: 321 Temperature: 1.350000 Total energy: -1201.027601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.027601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.970111 (E_RNA) where: Base-Base interactions energy: -889.634 where: short stacking energy: -355.158 Base-Backbone interact. energy: -3.095 local terms energy: -318.241816 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -92.283 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1626.270134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.270134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.573840 (E_RNA) where: Base-Base interactions energy: -1153.883 where: short stacking energy: -465.264 Base-Backbone interact. energy: -1.921 local terms energy: -471.769757 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -87.496 flat angles C4'-P-C4' energy: -93.441 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -135.688 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: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1583.809278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.809278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.107896 (E_RNA) where: Base-Base interactions energy: -1136.177 where: short stacking energy: -457.129 Base-Backbone interact. energy: -0.344 local terms energy: -448.586937 where: bonds (distance) C4'-P energy: -79.515 bonds (distance) P-C4' energy: -82.052 flat angles C4'-P-C4' energy: -93.445 flat angles P-C4'-P energy: -65.044 tors. eta vs tors. theta energy: -128.531 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1539.409327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.409327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.163431 (E_RNA) where: Base-Base interactions energy: -1093.549 where: short stacking energy: -444.056 Base-Backbone interact. energy: -1.815 local terms energy: -445.799346 where: bonds (distance) C4'-P energy: -89.439 bonds (distance) P-C4' energy: -86.039 flat angles C4'-P-C4' energy: -88.851 flat angles P-C4'-P energy: -62.202 tors. eta vs tors. theta energy: -119.267 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1513.994236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.994236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.466084 (E_RNA) where: Base-Base interactions energy: -1069.851 where: short stacking energy: -428.260 Base-Backbone interact. energy: 0.445 local terms energy: -449.060097 where: bonds (distance) C4'-P energy: -85.260 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -98.840 flat angles P-C4'-P energy: -69.966 tors. eta vs tors. theta energy: -120.658 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1439.010354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.010354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.173793 (E_RNA) where: Base-Base interactions energy: -1025.902 where: short stacking energy: -417.820 Base-Backbone interact. energy: -1.524 local terms energy: -412.748409 where: bonds (distance) C4'-P energy: -80.226 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -90.787 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -117.825 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1397.061779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.061779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.977850 (E_RNA) where: Base-Base interactions energy: -991.916 where: short stacking energy: -417.087 Base-Backbone interact. energy: -0.953 local terms energy: -409.108918 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -92.775 flat angles C4'-P-C4' energy: -88.145 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -108.354 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1394.338519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.338519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.178202 (E_RNA) where: Base-Base interactions energy: -1011.998 where: short stacking energy: -413.229 Base-Backbone interact. energy: 0.510 local terms energy: -385.690591 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -63.711 tors. eta vs tors. theta energy: -117.775 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1327.420801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.420801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.394557 (E_RNA) where: Base-Base interactions energy: -973.685 where: short stacking energy: -391.410 Base-Backbone interact. energy: 1.529 local terms energy: -363.238426 where: bonds (distance) C4'-P energy: -71.392 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -105.557 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1280.477781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.477781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.942428 (E_RNA) where: Base-Base interactions energy: -924.508 where: short stacking energy: -372.379 Base-Backbone interact. energy: -1.923 local terms energy: -360.510902 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -109.805 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1178.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.033843 (E_RNA) where: Base-Base interactions energy: -861.261 where: short stacking energy: -342.718 Base-Backbone interact. energy: 0.492 local terms energy: -325.264787 where: bonds (distance) C4'-P energy: -65.334 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1624.714058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.714058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.917044 (E_RNA) where: Base-Base interactions energy: -1162.757 where: short stacking energy: -453.700 Base-Backbone interact. energy: -0.359 local terms energy: -462.801487 where: bonds (distance) C4'-P energy: -87.303 bonds (distance) P-C4' energy: -81.236 flat angles C4'-P-C4' energy: -98.739 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -130.969 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1585.168543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.168543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.428655 (E_RNA) where: Base-Base interactions energy: -1138.641 where: short stacking energy: -455.744 Base-Backbone interact. energy: -1.272 local terms energy: -446.515771 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -100.686 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -123.554 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1526.901433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.901433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.925310 (E_RNA) where: Base-Base interactions energy: -1081.261 where: short stacking energy: -444.788 Base-Backbone interact. energy: -1.804 local terms energy: -444.860876 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -87.180 flat angles C4'-P-C4' energy: -98.601 flat angles P-C4'-P energy: -73.833 tors. eta vs tors. theta energy: -115.797 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: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1516.616935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.616935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.501251 (E_RNA) where: Base-Base interactions energy: -1089.593 where: short stacking energy: -447.666 Base-Backbone interact. energy: -1.509 local terms energy: -426.399062 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -121.094 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1458.028872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.028872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.935487 (E_RNA) where: Base-Base interactions energy: -1036.578 where: short stacking energy: -418.003 Base-Backbone interact. energy: 2.541 local terms energy: -425.898806 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -81.193 flat angles C4'-P-C4' energy: -94.680 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -117.000 Dist. restrs. and SS energy: 1.907 (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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1443.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.337431 (E_RNA) where: Base-Base interactions energy: -1021.059 where: short stacking energy: -403.629 Base-Backbone interact. energy: -3.197 local terms energy: -420.080809 where: bonds (distance) C4'-P energy: -75.746 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -90.788 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1375.821394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.821394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.422742 (E_RNA) where: Base-Base interactions energy: -1008.484 where: short stacking energy: -418.625 Base-Backbone interact. energy: 1.313 local terms energy: -377.251621 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -115.912 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1373.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.530926 (E_RNA) where: Base-Base interactions energy: -1005.330 where: short stacking energy: -377.563 Base-Backbone interact. energy: 8.726 local terms energy: -377.926895 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -78.041 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -55.488 tors. eta vs tors. theta energy: -104.928 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1235.277407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.277407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.436070 (E_RNA) where: Base-Base interactions energy: -878.734 where: short stacking energy: -348.473 Base-Backbone interact. energy: 1.361 local terms energy: -364.063486 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -85.907 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -97.446 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1171.312739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.312739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.545716 (E_RNA) where: Base-Base interactions energy: -835.052 where: short stacking energy: -330.292 Base-Backbone interact. energy: 6.021 local terms energy: -345.514579 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -84.138 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -50.586 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1616.475007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.475007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.329041 (E_RNA) where: Base-Base interactions energy: -1140.931 where: short stacking energy: -472.345 Base-Backbone interact. energy: 2.484 local terms energy: -478.881951 where: bonds (distance) C4'-P energy: -85.454 bonds (distance) P-C4' energy: -95.483 flat angles C4'-P-C4' energy: -102.055 flat angles P-C4'-P energy: -66.516 tors. eta vs tors. theta energy: -129.373 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1572.729869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.729869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.138097 (E_RNA) where: Base-Base interactions energy: -1144.006 where: short stacking energy: -476.855 Base-Backbone interact. energy: 1.677 local terms energy: -431.809713 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -90.608 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -125.745 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: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1520.929987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.929987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.128259 (E_RNA) where: Base-Base interactions energy: -1095.497 where: short stacking energy: -462.273 Base-Backbone interact. energy: -2.321 local terms energy: -432.310463 where: bonds (distance) C4'-P energy: -79.180 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -123.477 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1491.175671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.175671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.212593 (E_RNA) where: Base-Base interactions energy: -1081.892 where: short stacking energy: -428.193 Base-Backbone interact. energy: 0.180 local terms energy: -410.500095 where: bonds (distance) C4'-P energy: -79.128 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -77.396 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -126.119 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1477.793338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.793338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.122047 (E_RNA) where: Base-Base interactions energy: -1062.566 where: short stacking energy: -413.201 Base-Backbone interact. energy: -1.114 local terms energy: -415.442007 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -84.424 flat angles C4'-P-C4' energy: -84.816 flat angles P-C4'-P energy: -61.657 tors. eta vs tors. theta energy: -109.915 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1405.596147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.596147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.594891 (E_RNA) where: Base-Base interactions energy: -1028.136 where: short stacking energy: -387.735 Base-Backbone interact. energy: -0.999 local terms energy: -378.460735 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -67.593 flat angles C4'-P-C4' energy: -79.092 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1343.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.434037 (E_RNA) where: Base-Base interactions energy: -976.225 where: short stacking energy: -394.663 Base-Backbone interact. energy: 2.394 local terms energy: -372.603064 where: bonds (distance) C4'-P energy: -71.854 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -79.635 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -98.415 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1320.550075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.550075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.146529 (E_RNA) where: Base-Base interactions energy: -967.291 where: short stacking energy: -376.430 Base-Backbone interact. energy: -0.338 local terms energy: -358.517663 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -106.959 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1296.640223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.640223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.119797 (E_RNA) where: Base-Base interactions energy: -922.281 where: short stacking energy: -386.247 Base-Backbone interact. energy: 2.028 local terms energy: -377.867024 where: bonds (distance) C4'-P energy: -70.331 bonds (distance) P-C4' energy: -81.569 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -99.515 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1217.032639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.032639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.186886 (E_RNA) where: Base-Base interactions energy: -868.960 where: short stacking energy: -336.464 Base-Backbone interact. energy: 1.049 local terms energy: -353.275962 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -52.105 tors. eta vs tors. theta energy: -89.752 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1622.476106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.476106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.976488 (E_RNA) where: Base-Base interactions energy: -1146.086 where: short stacking energy: -464.377 Base-Backbone interact. energy: -1.237 local terms energy: -476.654403 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -82.969 flat angles C4'-P-C4' energy: -99.348 flat angles P-C4'-P energy: -74.640 tors. eta vs tors. theta energy: -132.696 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1580.297702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.297702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.252765 (E_RNA) where: Base-Base interactions energy: -1130.405 where: short stacking energy: -449.027 Base-Backbone interact. energy: -2.511 local terms energy: -448.336319 where: bonds (distance) C4'-P energy: -86.530 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -97.205 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -123.930 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1518.670642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.345030 (E_RNA) where: Base-Base interactions energy: -1097.388 where: short stacking energy: -442.440 Base-Backbone interact. energy: -2.053 local terms energy: -424.904089 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -58.403 tors. eta vs tors. theta energy: -130.021 Dist. restrs. and SS energy: 5.674 (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: 325 Temperature: 1.050000 Total energy: -1512.551903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.052627 (E_RNA) where: Base-Base interactions energy: -1086.072 where: short stacking energy: -439.113 Base-Backbone interact. energy: -0.931 local terms energy: -427.049467 where: bonds (distance) C4'-P energy: -69.773 bonds (distance) P-C4' energy: -82.908 flat angles C4'-P-C4' energy: -89.802 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -120.928 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1496.622533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.622533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.255976 (E_RNA) where: Base-Base interactions energy: -1067.930 where: short stacking energy: -449.395 Base-Backbone interact. energy: -2.567 local terms energy: -427.758955 where: bonds (distance) C4'-P energy: -73.631 bonds (distance) P-C4' energy: -77.600 flat angles C4'-P-C4' energy: -95.426 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -125.772 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1392.158535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.158535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.527466 (E_RNA) where: Base-Base interactions energy: -995.351 where: short stacking energy: -404.304 Base-Backbone interact. energy: -1.902 local terms energy: -399.274019 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -88.430 flat angles P-C4'-P energy: -59.783 tors. eta vs tors. theta energy: -113.700 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1367.342001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.532470 (E_RNA) where: Base-Base interactions energy: -981.187 where: short stacking energy: -406.587 Base-Backbone interact. energy: 1.477 local terms energy: -395.822122 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -90.831 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1291.459756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.459756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.840071 (E_RNA) where: Base-Base interactions energy: -930.135 where: short stacking energy: -383.411 Base-Backbone interact. energy: -1.993 local terms energy: -363.711190 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -81.482 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -101.495 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1263.683808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.683808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.428180 (E_RNA) where: Base-Base interactions energy: -935.037 where: short stacking energy: -364.561 Base-Backbone interact. energy: 2.238 local terms energy: -333.629542 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -88.926 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1153.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.808208 (E_RNA) where: Base-Base interactions energy: -837.826 where: short stacking energy: -320.700 Base-Backbone interact. energy: -0.374 local terms energy: -318.607759 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -78.299 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -70.988 Dist. restrs. and SS energy: 3.375 (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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1604.302610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.302610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.477578 (E_RNA) where: Base-Base interactions energy: -1138.904 where: short stacking energy: -471.961 Base-Backbone interact. energy: -1.416 local terms energy: -465.157666 where: bonds (distance) C4'-P energy: -84.224 bonds (distance) P-C4' energy: -74.772 flat angles C4'-P-C4' energy: -99.289 flat angles P-C4'-P energy: -77.058 tors. eta vs tors. theta energy: -129.815 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1586.781180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.781180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.785458 (E_RNA) where: Base-Base interactions energy: -1139.047 where: short stacking energy: -456.000 Base-Backbone interact. energy: -1.462 local terms energy: -447.276006 where: bonds (distance) C4'-P energy: -79.225 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -104.511 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -128.233 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1532.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.667067 (E_RNA) where: Base-Base interactions energy: -1083.382 where: short stacking energy: -439.732 Base-Backbone interact. energy: -3.375 local terms energy: -447.909894 where: bonds (distance) C4'-P energy: -84.086 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -97.889 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -123.059 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1515.981815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.981815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.667166 (E_RNA) where: Base-Base interactions energy: -1104.897 where: short stacking energy: -431.561 Base-Backbone interact. energy: -0.484 local terms energy: -411.285638 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -97.943 flat angles P-C4'-P energy: -65.069 tors. eta vs tors. theta energy: -121.160 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1498.561153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.561153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.967643 (E_RNA) where: Base-Base interactions energy: -1061.741 where: short stacking energy: -434.338 Base-Backbone interact. energy: 0.705 local terms energy: -438.931696 where: bonds (distance) C4'-P energy: -81.476 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -92.310 flat angles P-C4'-P energy: -67.080 tors. eta vs tors. theta energy: -122.834 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1406.874628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.579874 (E_RNA) where: Base-Base interactions energy: -1017.084 where: short stacking energy: -404.133 Base-Backbone interact. energy: -0.313 local terms energy: -393.182268 where: bonds (distance) C4'-P energy: -73.241 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -83.651 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -111.320 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1302.619905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.619905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.707184 (E_RNA) where: Base-Base interactions energy: -920.486 where: short stacking energy: -367.438 Base-Backbone interact. energy: 0.632 local terms energy: -390.853617 where: bonds (distance) C4'-P energy: -83.226 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -99.429 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1270.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.795594 (E_RNA) where: Base-Base interactions energy: -923.642 where: short stacking energy: -350.561 Base-Backbone interact. energy: -2.539 local terms energy: -348.614148 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -73.227 flat angles P-C4'-P energy: -58.167 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1230.662946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.662946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.869908 (E_RNA) where: Base-Base interactions energy: -869.431 where: short stacking energy: -336.313 Base-Backbone interact. energy: 0.693 local terms energy: -363.131889 where: bonds (distance) C4'-P energy: -79.865 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -93.755 Dist. restrs. and SS energy: 1.207 (S_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: 326 Temperature: 1.350000 Total energy: -1201.267040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.267040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.242834 (E_RNA) where: Base-Base interactions energy: -862.221 where: short stacking energy: -351.232 Base-Backbone interact. energy: -2.720 local terms energy: -348.302339 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -85.819 Dist. restrs. and SS energy: 11.976 (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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1622.658806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.658806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.184310 (E_RNA) where: Base-Base interactions energy: -1142.723 where: short stacking energy: -475.110 Base-Backbone interact. energy: 0.059 local terms energy: -481.520831 where: bonds (distance) C4'-P energy: -88.736 bonds (distance) P-C4' energy: -84.894 flat angles C4'-P-C4' energy: -102.469 flat angles P-C4'-P energy: -71.879 tors. eta vs tors. theta energy: -133.543 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1576.395509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.395509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.706793 (E_RNA) where: Base-Base interactions energy: -1132.601 where: short stacking energy: -452.561 Base-Backbone interact. energy: 1.948 local terms energy: -447.053458 where: bonds (distance) C4'-P energy: -76.579 bonds (distance) P-C4' energy: -79.766 flat angles C4'-P-C4' energy: -92.304 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -134.702 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1540.153065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.153065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.558774 (E_RNA) where: Base-Base interactions energy: -1107.603 where: short stacking energy: -442.624 Base-Backbone interact. energy: -3.333 local terms energy: -431.623290 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -78.465 flat angles C4'-P-C4' energy: -93.118 flat angles P-C4'-P energy: -62.531 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1527.781045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.781045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.211777 (E_RNA) where: Base-Base interactions energy: -1081.751 where: short stacking energy: -434.888 Base-Backbone interact. energy: -0.679 local terms energy: -445.781445 where: bonds (distance) C4'-P energy: -83.377 bonds (distance) P-C4' energy: -81.713 flat angles C4'-P-C4' energy: -95.993 flat angles P-C4'-P energy: -59.948 tors. eta vs tors. theta energy: -124.751 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: 327 Temperature: 1.100000 Total energy: -1461.310331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.310331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.222986 (E_RNA) where: Base-Base interactions energy: -1056.283 where: short stacking energy: -433.247 Base-Backbone interact. energy: 0.801 local terms energy: -407.740601 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -92.430 flat angles P-C4'-P energy: -62.519 tors. eta vs tors. theta energy: -124.299 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1401.313970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.313970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.581696 (E_RNA) where: Base-Base interactions energy: -986.008 where: short stacking energy: -408.034 Base-Backbone interact. energy: -1.550 local terms energy: -415.023597 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -75.071 flat angles C4'-P-C4' energy: -95.131 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -108.431 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1374.128904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.128904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.324746 (E_RNA) where: Base-Base interactions energy: -999.961 where: short stacking energy: -409.818 Base-Backbone interact. energy: -0.804 local terms energy: -388.559304 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1331.148681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.148681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.880397 (E_RNA) where: Base-Base interactions energy: -981.973 where: short stacking energy: -370.288 Base-Backbone interact. energy: -0.296 local terms energy: -354.610924 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -78.753 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -98.923 Dist. restrs. and SS energy: 5.732 (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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1274.148811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.148811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.168435 (E_RNA) where: Base-Base interactions energy: -938.519 where: short stacking energy: -364.486 Base-Backbone interact. energy: 1.308 local terms energy: -342.957137 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -81.628 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -97.939 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1136.424082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.424082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.999937 (E_RNA) where: Base-Base interactions energy: -837.162 where: short stacking energy: -333.017 Base-Backbone interact. energy: 2.805 local terms energy: -316.642684 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -89.296 Dist. restrs. and SS energy: 14.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1629.358061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.358061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.379168 (E_RNA) where: Base-Base interactions energy: -1161.177 where: short stacking energy: -466.213 Base-Backbone interact. energy: -3.025 local terms energy: -466.177471 where: bonds (distance) C4'-P energy: -83.834 bonds (distance) P-C4' energy: -86.108 flat angles C4'-P-C4' energy: -90.254 flat angles P-C4'-P energy: -77.902 tors. eta vs tors. theta energy: -128.080 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1586.374258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.374258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.757294 (E_RNA) where: Base-Base interactions energy: -1129.558 where: short stacking energy: -450.666 Base-Backbone interact. energy: 1.845 local terms energy: -459.043954 where: bonds (distance) C4'-P energy: -84.768 bonds (distance) P-C4' energy: -86.742 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -130.161 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1538.147830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.147830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.181682 (E_RNA) where: Base-Base interactions energy: -1104.565 where: short stacking energy: -449.734 Base-Backbone interact. energy: -2.151 local terms energy: -433.465983 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -77.849 flat angles C4'-P-C4' energy: -99.027 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -122.765 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1509.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.695320 (E_RNA) where: Base-Base interactions energy: -1081.489 where: short stacking energy: -423.600 Base-Backbone interact. energy: 1.668 local terms energy: -430.874762 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -97.465 flat angles P-C4'-P energy: -68.187 tors. eta vs tors. theta energy: -115.931 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1462.647165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.647165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.753203 (E_RNA) where: Base-Base interactions energy: -1039.622 where: short stacking energy: -417.560 Base-Backbone interact. energy: 0.625 local terms energy: -425.756348 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -86.756 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -127.048 Dist. restrs. and SS energy: 2.106 (S_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: 328 Temperature: 1.150000 Total energy: -1402.552761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.552761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.555128 (E_RNA) where: Base-Base interactions energy: -1011.341 where: short stacking energy: -395.615 Base-Backbone interact. energy: -0.219 local terms energy: -391.994876 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -76.033 flat angles C4'-P-C4' energy: -85.719 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -108.191 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1329.647037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.647037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.351801 (E_RNA) where: Base-Base interactions energy: -947.931 where: short stacking energy: -380.450 Base-Backbone interact. energy: -0.042 local terms energy: -386.378604 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1316.718705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.718705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.011058 (E_RNA) where: Base-Base interactions energy: -960.031 where: short stacking energy: -405.325 Base-Backbone interact. energy: -0.537 local terms energy: -362.442334 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -106.830 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1258.096841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.096841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.705587 (E_RNA) where: Base-Base interactions energy: -914.016 where: short stacking energy: -360.836 Base-Backbone interact. energy: -1.793 local terms energy: -343.896653 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -98.912 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1163.445423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.445423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.480665 (E_RNA) where: Base-Base interactions energy: -844.317 where: short stacking energy: -320.344 Base-Backbone interact. energy: 1.277 local terms energy: -325.440167 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -89.630 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1601.441523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.441523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.674566 (E_RNA) where: Base-Base interactions energy: -1153.946 where: short stacking energy: -461.640 Base-Backbone interact. energy: 2.358 local terms energy: -451.086575 where: bonds (distance) C4'-P energy: -80.871 bonds (distance) P-C4' energy: -82.060 flat angles C4'-P-C4' energy: -94.734 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -125.959 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1564.842231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.842231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.282874 (E_RNA) where: Base-Base interactions energy: -1108.100 where: short stacking energy: -448.656 Base-Backbone interact. energy: -0.688 local terms energy: -456.494681 where: bonds (distance) C4'-P energy: -71.460 bonds (distance) P-C4' energy: -88.143 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -74.977 tors. eta vs tors. theta energy: -126.652 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: 329 Temperature: 1.000000 Total energy: -1547.734384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.734384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.073121 (E_RNA) where: Base-Base interactions energy: -1104.723 where: short stacking energy: -452.551 Base-Backbone interact. energy: 0.539 local terms energy: -444.888589 where: bonds (distance) C4'-P energy: -80.047 bonds (distance) P-C4' energy: -82.102 flat angles C4'-P-C4' energy: -93.577 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -130.734 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1465.134636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.134636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.425220 (E_RNA) where: Base-Base interactions energy: -1024.519 where: short stacking energy: -417.315 Base-Backbone interact. energy: -1.110 local terms energy: -440.795482 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -97.382 flat angles P-C4'-P energy: -67.728 tors. eta vs tors. theta energy: -124.970 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1480.388729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.388729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.288446 (E_RNA) where: Base-Base interactions energy: -1079.312 where: short stacking energy: -424.987 Base-Backbone interact. energy: -1.299 local terms energy: -401.677522 where: bonds (distance) C4'-P energy: -69.815 bonds (distance) P-C4' energy: -70.024 flat angles C4'-P-C4' energy: -87.993 flat angles P-C4'-P energy: -60.738 tors. eta vs tors. theta energy: -113.106 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1382.649795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.649795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.549218 (E_RNA) where: Base-Base interactions energy: -1008.075 where: short stacking energy: -388.556 Base-Backbone interact. energy: 0.320 local terms energy: -380.794364 where: bonds (distance) C4'-P energy: -70.372 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -100.597 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1379.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.502388 (E_RNA) where: Base-Base interactions energy: -995.239 where: short stacking energy: -392.297 Base-Backbone interact. energy: -3.040 local terms energy: -383.224106 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -79.296 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -109.003 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: 329 Temperature: 1.250000 Total energy: -1314.421760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.421760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.906306 (E_RNA) where: Base-Base interactions energy: -939.195 where: short stacking energy: -367.162 Base-Backbone interact. energy: 0.002 local terms energy: -377.713890 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -75.603 flat angles C4'-P-C4' energy: -90.192 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -106.289 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1244.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.799849 (E_RNA) where: Base-Base interactions energy: -879.671 where: short stacking energy: -335.420 Base-Backbone interact. energy: -1.533 local terms energy: -369.595173 where: bonds (distance) C4'-P energy: -78.863 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -90.187 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1181.482001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.482001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.344129 (E_RNA) where: Base-Base interactions energy: -833.577 where: short stacking energy: -332.964 Base-Backbone interact. energy: 4.039 local terms energy: -361.805943 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -70.572 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1600.856666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.856666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.499538 (E_RNA) where: Base-Base interactions energy: -1129.728 where: short stacking energy: -465.039 Base-Backbone interact. energy: -1.369 local terms energy: -471.402535 where: bonds (distance) C4'-P energy: -88.357 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -103.645 flat angles P-C4'-P energy: -72.470 tors. eta vs tors. theta energy: -129.931 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1575.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.614340 (E_RNA) where: Base-Base interactions energy: -1131.308 where: short stacking energy: -459.476 Base-Backbone interact. energy: -0.085 local terms energy: -446.221436 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -84.942 flat angles C4'-P-C4' energy: -93.685 flat angles P-C4'-P energy: -64.015 tors. eta vs tors. theta energy: -131.721 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: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1506.642487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.642487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.298256 (E_RNA) where: Base-Base interactions energy: -1080.861 where: short stacking energy: -432.693 Base-Backbone interact. energy: -0.918 local terms energy: -429.518956 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -93.525 flat angles P-C4'-P energy: -59.319 tors. eta vs tors. theta energy: -125.428 Dist. restrs. and SS energy: 4.656 (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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1508.196140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.196140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.968552 (E_RNA) where: Base-Base interactions energy: -1080.277 where: short stacking energy: -447.311 Base-Backbone interact. energy: -2.887 local terms energy: -426.803997 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -94.221 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -128.043 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1463.295638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.295638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.342008 (E_RNA) where: Base-Base interactions energy: -1053.437 where: short stacking energy: -405.462 Base-Backbone interact. energy: -2.933 local terms energy: -409.972631 where: bonds (distance) C4'-P energy: -81.224 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -91.575 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -113.745 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1456.662344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.662344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.584033 (E_RNA) where: Base-Base interactions energy: -1035.180 where: short stacking energy: -417.269 Base-Backbone interact. energy: -2.871 local terms energy: -420.532904 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -78.971 flat angles C4'-P-C4' energy: -89.850 flat angles P-C4'-P energy: -66.078 tors. eta vs tors. theta energy: -116.366 Dist. restrs. and SS energy: 1.922 (S_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: -1340.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.929325 (E_RNA) where: Base-Base interactions energy: -987.786 where: short stacking energy: -388.571 Base-Backbone interact. energy: 3.927 local terms energy: -359.070266 where: bonds (distance) C4'-P energy: -76.926 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -98.428 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1306.492391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.492391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.664916 (E_RNA) where: Base-Base interactions energy: -937.141 where: short stacking energy: -380.118 Base-Backbone interact. energy: 0.260 local terms energy: -374.784145 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -81.129 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -93.968 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1263.535488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.535488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.711722 (E_RNA) where: Base-Base interactions energy: -897.022 where: short stacking energy: -360.778 Base-Backbone interact. energy: 1.999 local terms energy: -371.688728 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -76.821 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -97.695 Dist. restrs. and SS energy: 3.176 (S_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: 330 Temperature: 1.350000 Total energy: -1171.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.455214 (E_RNA) where: Base-Base interactions energy: -863.784 where: short stacking energy: -340.493 Base-Backbone interact. energy: -1.493 local terms energy: -325.178402 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: 18.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1619.919496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.919496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.483562 (E_RNA) where: Base-Base interactions energy: -1157.670 where: short stacking energy: -471.741 Base-Backbone interact. energy: -2.790 local terms energy: -461.024032 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -88.972 flat angles C4'-P-C4' energy: -103.171 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -131.508 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1585.944769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.944769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.750653 (E_RNA) where: Base-Base interactions energy: -1120.684 where: short stacking energy: -446.799 Base-Backbone interact. energy: -0.275 local terms energy: -466.791312 where: bonds (distance) C4'-P energy: -86.439 bonds (distance) P-C4' energy: -89.912 flat angles C4'-P-C4' energy: -98.582 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1525.080233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.080233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.847599 (E_RNA) where: Base-Base interactions energy: -1096.750 where: short stacking energy: -449.328 Base-Backbone interact. energy: -1.829 local terms energy: -437.268749 where: bonds (distance) C4'-P energy: -76.165 bonds (distance) P-C4' energy: -84.504 flat angles C4'-P-C4' energy: -92.383 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -131.252 Dist. restrs. and SS energy: 10.767 (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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1498.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.860644 (E_RNA) where: Base-Base interactions energy: -1093.458 where: short stacking energy: -438.513 Base-Backbone interact. energy: -1.480 local terms energy: -405.922630 where: bonds (distance) C4'-P energy: -80.026 bonds (distance) P-C4' energy: -70.853 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -110.503 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1476.803402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.803402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.463583 (E_RNA) where: Base-Base interactions energy: -1065.450 where: short stacking energy: -428.850 Base-Backbone interact. energy: -0.098 local terms energy: -411.915500 where: bonds (distance) C4'-P energy: -69.468 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -93.979 flat angles P-C4'-P energy: -61.093 tors. eta vs tors. theta energy: -117.160 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1429.710950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.710950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.260873 (E_RNA) where: Base-Base interactions energy: -1048.047 where: short stacking energy: -435.905 Base-Backbone interact. energy: -2.101 local terms energy: -381.113363 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -94.198 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -115.782 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1335.822261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.822261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.211957 (E_RNA) where: Base-Base interactions energy: -957.451 where: short stacking energy: -388.145 Base-Backbone interact. energy: -2.368 local terms energy: -377.393344 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -64.042 tors. eta vs tors. theta energy: -97.157 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1330.881713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.881713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.458064 (E_RNA) where: Base-Base interactions energy: -945.514 where: short stacking energy: -381.086 Base-Backbone interact. energy: -1.991 local terms energy: -385.952607 where: bonds (distance) C4'-P energy: -71.692 bonds (distance) P-C4' energy: -76.995 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -109.626 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1281.891001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.891001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.629527 (E_RNA) where: Base-Base interactions energy: -925.502 where: short stacking energy: -365.813 Base-Backbone interact. energy: -0.655 local terms energy: -358.473033 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1190.007910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.007910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.059037 (E_RNA) where: Base-Base interactions energy: -848.442 where: short stacking energy: -330.994 Base-Backbone interact. energy: -3.378 local terms energy: -342.239047 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -93.146 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1620.179219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.179219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.907356 (E_RNA) where: Base-Base interactions energy: -1157.661 where: short stacking energy: -470.975 Base-Backbone interact. energy: -0.207 local terms energy: -463.039011 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -92.195 flat angles C4'-P-C4' energy: -96.283 flat angles P-C4'-P energy: -68.468 tors. eta vs tors. theta energy: -126.349 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1580.098625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.098625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.613223 (E_RNA) where: Base-Base interactions energy: -1137.666 where: short stacking energy: -464.317 Base-Backbone interact. energy: 0.668 local terms energy: -444.615446 where: bonds (distance) C4'-P energy: -82.358 bonds (distance) P-C4' energy: -88.754 flat angles C4'-P-C4' energy: -96.480 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -123.551 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1551.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.944461 (E_RNA) where: Base-Base interactions energy: -1109.223 where: short stacking energy: -453.382 Base-Backbone interact. energy: -2.353 local terms energy: -441.368043 where: bonds (distance) C4'-P energy: -75.508 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -92.293 flat angles P-C4'-P energy: -64.106 tors. eta vs tors. theta energy: -121.416 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1515.804511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.804511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.699771 (E_RNA) where: Base-Base interactions energy: -1085.648 where: short stacking energy: -416.520 Base-Backbone interact. energy: -1.845 local terms energy: -429.206782 where: bonds (distance) C4'-P energy: -80.270 bonds (distance) P-C4' energy: -79.014 flat angles C4'-P-C4' energy: -93.790 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -110.002 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1451.678892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.678892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.485357 (E_RNA) where: Base-Base interactions energy: -1019.034 where: short stacking energy: -407.946 Base-Backbone interact. energy: -1.382 local terms energy: -433.069205 where: bonds (distance) C4'-P energy: -81.991 bonds (distance) P-C4' energy: -80.164 flat angles C4'-P-C4' energy: -89.801 flat angles P-C4'-P energy: -54.374 tors. eta vs tors. theta energy: -126.739 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1433.675248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.675248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.834330 (E_RNA) where: Base-Base interactions energy: -1027.755 where: short stacking energy: -425.970 Base-Backbone interact. energy: -0.430 local terms energy: -408.649395 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: -115.018 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1336.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.176897 (E_RNA) where: Base-Base interactions energy: -950.758 where: short stacking energy: -358.864 Base-Backbone interact. energy: -0.175 local terms energy: -387.243854 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -89.071 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -99.628 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1313.458404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.458404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.697785 (E_RNA) where: Base-Base interactions energy: -919.871 where: short stacking energy: -363.681 Base-Backbone interact. energy: -2.534 local terms energy: -393.292860 where: bonds (distance) C4'-P energy: -68.362 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -86.218 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: 2.239 (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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1190.922081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.922081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.616439 (E_RNA) where: Base-Base interactions energy: -850.383 where: short stacking energy: -335.543 Base-Backbone interact. energy: 2.348 local terms energy: -352.581017 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -67.090 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1221.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.861088 (E_RNA) where: Base-Base interactions energy: -884.650 where: short stacking energy: -341.319 Base-Backbone interact. energy: -1.024 local terms energy: -349.187066 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -77.088 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -88.351 Dist. restrs. and SS energy: 13.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1627.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.284652 (E_RNA) where: Base-Base interactions energy: -1153.382 where: short stacking energy: -466.730 Base-Backbone interact. energy: -3.122 local terms energy: -471.780772 where: bonds (distance) C4'-P energy: -84.553 bonds (distance) P-C4' energy: -88.499 flat angles C4'-P-C4' energy: -97.957 flat angles P-C4'-P energy: -66.735 tors. eta vs tors. theta energy: -134.037 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1578.412455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.412455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.757661 (E_RNA) where: Base-Base interactions energy: -1137.064 where: short stacking energy: -467.334 Base-Backbone interact. energy: 1.390 local terms energy: -444.083890 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -88.767 flat angles C4'-P-C4' energy: -99.404 flat angles P-C4'-P energy: -68.536 tors. eta vs tors. theta energy: -125.166 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1530.731764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.731764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.285139 (E_RNA) where: Base-Base interactions energy: -1095.335 where: short stacking energy: -430.186 Base-Backbone interact. energy: -1.805 local terms energy: -436.144595 where: bonds (distance) C4'-P energy: -82.959 bonds (distance) P-C4' energy: -88.039 flat angles C4'-P-C4' energy: -91.851 flat angles P-C4'-P energy: -55.343 tors. eta vs tors. theta energy: -117.952 Dist. restrs. and SS energy: 2.553 (S_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: -1523.811507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.811507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.982585 (E_RNA) where: Base-Base interactions energy: -1097.319 where: short stacking energy: -444.760 Base-Backbone interact. energy: -0.312 local terms energy: -428.351158 where: bonds (distance) C4'-P energy: -79.530 bonds (distance) P-C4' energy: -83.116 flat angles C4'-P-C4' energy: -87.370 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -115.027 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1461.106541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.106541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.526759 (E_RNA) where: Base-Base interactions energy: -1053.872 where: short stacking energy: -431.074 Base-Backbone interact. energy: -3.803 local terms energy: -412.851546 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -84.863 flat angles P-C4'-P energy: -57.677 tors. eta vs tors. theta energy: -121.738 Dist. restrs. and SS energy: 9.420 (S_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: -1359.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.537844 (E_RNA) where: Base-Base interactions energy: -983.539 where: short stacking energy: -380.841 Base-Backbone interact. energy: 0.282 local terms energy: -377.280572 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -91.554 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -97.969 Dist. restrs. and SS energy: 1.203 (S_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: 333 Temperature: 1.200000 Total energy: -1378.462683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.462683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.161043 (E_RNA) where: Base-Base interactions energy: -980.960 where: short stacking energy: -369.349 Base-Backbone interact. energy: 2.562 local terms energy: -404.763386 where: bonds (distance) C4'-P energy: -77.254 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -74.961 flat angles P-C4'-P energy: -58.303 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1281.342683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.342683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.550936 (E_RNA) where: Base-Base interactions energy: -927.887 where: short stacking energy: -371.383 Base-Backbone interact. energy: -1.239 local terms energy: -356.425360 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -59.774 tors. eta vs tors. theta energy: -92.965 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1256.787505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.787505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.746755 (E_RNA) where: Base-Base interactions energy: -930.412 where: short stacking energy: -373.416 Base-Backbone interact. energy: 0.253 local terms energy: -332.587416 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -75.376 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -101.848 Dist. restrs. and SS energy: 5.959 (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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1195.591013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.591013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.853104 (E_RNA) where: Base-Base interactions energy: -862.833 where: short stacking energy: -343.852 Base-Backbone interact. energy: -1.194 local terms energy: -346.826100 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -94.960 Dist. restrs. and SS energy: 15.262 (S_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: 334 Temperature: 0.900000 Total energy: -1606.022333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.022333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.256465 (E_RNA) where: Base-Base interactions energy: -1142.288 where: short stacking energy: -464.589 Base-Backbone interact. energy: -2.281 local terms energy: -462.687720 where: bonds (distance) C4'-P energy: -79.569 bonds (distance) P-C4' energy: -88.176 flat angles C4'-P-C4' energy: -101.109 flat angles P-C4'-P energy: -69.256 tors. eta vs tors. theta energy: -124.577 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1589.594208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.594208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.732304 (E_RNA) where: Base-Base interactions energy: -1126.565 where: short stacking energy: -453.099 Base-Backbone interact. energy: -0.443 local terms energy: -463.723423 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -89.367 flat angles C4'-P-C4' energy: -102.008 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: -128.230 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1525.250216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.250216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.577272 (E_RNA) where: Base-Base interactions energy: -1089.146 where: short stacking energy: -436.268 Base-Backbone interact. energy: -1.494 local terms energy: -439.936757 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -83.461 flat angles C4'-P-C4' energy: -104.176 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -120.354 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1531.071492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.071492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.457447 (E_RNA) where: Base-Base interactions energy: -1112.619 where: short stacking energy: -435.330 Base-Backbone interact. energy: -2.633 local terms energy: -420.205031 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -83.416 flat angles C4'-P-C4' energy: -92.593 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -116.820 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1468.458130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.458130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.318440 (E_RNA) where: Base-Base interactions energy: -1043.348 where: short stacking energy: -415.784 Base-Backbone interact. energy: -1.613 local terms energy: -431.357457 where: bonds (distance) C4'-P energy: -79.130 bonds (distance) P-C4' energy: -76.733 flat angles C4'-P-C4' energy: -94.164 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -117.535 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1363.172009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.172009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.071027 (E_RNA) where: Base-Base interactions energy: -979.601 where: short stacking energy: -412.028 Base-Backbone interact. energy: 2.604 local terms energy: -388.073503 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -75.068 flat angles C4'-P-C4' energy: -91.712 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -102.184 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1429.145843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.145843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.427299 (E_RNA) where: Base-Base interactions energy: -1017.688 where: short stacking energy: -423.825 Base-Backbone interact. energy: 0.962 local terms energy: -418.701095 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -77.474 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -67.335 tors. eta vs tors. theta energy: -119.294 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1293.848398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.848398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.938132 (E_RNA) where: Base-Base interactions energy: -934.625 where: short stacking energy: -353.166 Base-Backbone interact. energy: -0.192 local terms energy: -362.120646 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -88.637 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1274.473089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.473089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.842332 (E_RNA) where: Base-Base interactions energy: -949.775 where: short stacking energy: -363.032 Base-Backbone interact. energy: -1.913 local terms energy: -325.154298 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1192.538454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.538454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.140583 (E_RNA) where: Base-Base interactions energy: -872.008 where: short stacking energy: -338.225 Base-Backbone interact. energy: -2.227 local terms energy: -325.905722 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -85.368 Dist. restrs. and SS energy: 7.602 (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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1594.005873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.005873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.329418 (E_RNA) where: Base-Base interactions energy: -1137.798 where: short stacking energy: -460.548 Base-Backbone interact. energy: 2.969 local terms energy: -460.500791 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -81.493 flat angles C4'-P-C4' energy: -95.198 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -125.824 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1577.677046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.677046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.110570 (E_RNA) where: Base-Base interactions energy: -1129.694 where: short stacking energy: -472.288 Base-Backbone interact. energy: -0.944 local terms energy: -448.472760 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -84.966 flat angles C4'-P-C4' energy: -89.450 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -133.011 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1520.909201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.909201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.817647 (E_RNA) where: Base-Base interactions energy: -1064.208 where: short stacking energy: -435.791 Base-Backbone interact. energy: -1.619 local terms energy: -457.990083 where: bonds (distance) C4'-P energy: -82.911 bonds (distance) P-C4' energy: -87.166 flat angles C4'-P-C4' energy: -95.522 flat angles P-C4'-P energy: -70.881 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 2.908 (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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1500.954563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.954563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.167740 (E_RNA) where: Base-Base interactions energy: -1091.661 where: short stacking energy: -435.694 Base-Backbone interact. energy: -1.522 local terms energy: -411.984992 where: bonds (distance) C4'-P energy: -67.054 bonds (distance) P-C4' energy: -90.316 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -110.265 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1439.581261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.581261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.054271 (E_RNA) where: Base-Base interactions energy: -1022.104 where: short stacking energy: -435.015 Base-Backbone interact. energy: -1.649 local terms energy: -420.301333 where: bonds (distance) C4'-P energy: -77.167 bonds (distance) P-C4' energy: -80.027 flat angles C4'-P-C4' energy: -96.243 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -119.259 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1381.275204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.275204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.341636 (E_RNA) where: Base-Base interactions energy: -1018.513 where: short stacking energy: -413.280 Base-Backbone interact. energy: 1.600 local terms energy: -366.428828 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -109.500 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1332.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.423160 (E_RNA) where: Base-Base interactions energy: -916.989 where: short stacking energy: -359.081 Base-Backbone interact. energy: -1.170 local terms energy: -418.264066 where: bonds (distance) C4'-P energy: -76.961 bonds (distance) P-C4' energy: -86.278 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -50.761 tors. eta vs tors. theta energy: -113.052 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1321.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.043257 (E_RNA) where: Base-Base interactions energy: -955.027 where: short stacking energy: -373.586 Base-Backbone interact. energy: -0.939 local terms energy: -368.077365 where: bonds (distance) C4'-P energy: -77.239 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -94.495 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1254.064802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.064802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.813792 (E_RNA) where: Base-Base interactions energy: -898.787 where: short stacking energy: -347.506 Base-Backbone interact. energy: -1.525 local terms energy: -366.502170 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1223.661102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.661102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.028130 (E_RNA) where: Base-Base interactions energy: -893.153 where: short stacking energy: -356.879 Base-Backbone interact. energy: 2.431 local terms energy: -346.305682 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: 13.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1640.331438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.331438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.410856 (E_RNA) where: Base-Base interactions energy: -1173.156 where: short stacking energy: -470.983 Base-Backbone interact. energy: 0.207 local terms energy: -469.462605 where: bonds (distance) C4'-P energy: -80.606 bonds (distance) P-C4' energy: -93.581 flat angles C4'-P-C4' energy: -98.593 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -128.764 Dist. restrs. and SS energy: 2.079 (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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1597.805283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.805283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.254619 (E_RNA) where: Base-Base interactions energy: -1138.134 where: short stacking energy: -480.193 Base-Backbone interact. energy: -2.125 local terms energy: -458.996218 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -84.555 flat angles C4'-P-C4' energy: -99.416 flat angles P-C4'-P energy: -66.508 tors. eta vs tors. theta energy: -128.448 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1517.349683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.349683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.932589 (E_RNA) where: Base-Base interactions energy: -1089.737 where: short stacking energy: -418.559 Base-Backbone interact. energy: -1.587 local terms energy: -428.608850 where: bonds (distance) C4'-P energy: -71.681 bonds (distance) P-C4' energy: -86.304 flat angles C4'-P-C4' energy: -90.718 flat angles P-C4'-P energy: -64.717 tors. eta vs tors. theta energy: -115.189 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1507.981890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.981890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.710338 (E_RNA) where: Base-Base interactions energy: -1075.371 where: short stacking energy: -434.165 Base-Backbone interact. energy: -2.699 local terms energy: -432.639544 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -98.284 flat angles P-C4'-P energy: -65.947 tors. eta vs tors. theta energy: -121.281 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1423.263283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.263283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.433981 (E_RNA) where: Base-Base interactions energy: -1009.979 where: short stacking energy: -418.770 Base-Backbone interact. energy: -0.794 local terms energy: -415.661145 where: bonds (distance) C4'-P energy: -67.393 bonds (distance) P-C4' energy: -79.718 flat angles C4'-P-C4' energy: -94.245 flat angles P-C4'-P energy: -65.735 tors. eta vs tors. theta energy: -108.570 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1412.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.855351 (E_RNA) where: Base-Base interactions energy: -1011.829 where: short stacking energy: -407.316 Base-Backbone interact. energy: -0.775 local terms energy: -405.250815 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -79.343 flat angles C4'-P-C4' energy: -85.859 flat angles P-C4'-P energy: -61.411 tors. eta vs tors. theta energy: -114.670 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1381.534108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.534108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.148336 (E_RNA) where: Base-Base interactions energy: -991.809 where: short stacking energy: -391.080 Base-Backbone interact. energy: -1.209 local terms energy: -391.130409 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -85.817 flat angles P-C4'-P energy: -62.719 tors. eta vs tors. theta energy: -107.990 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1348.458683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.458683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.649221 (E_RNA) where: Base-Base interactions energy: -974.969 where: short stacking energy: -399.976 Base-Backbone interact. energy: -2.101 local terms energy: -374.579728 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -73.254 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -113.193 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1287.762528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.762528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.158453 (E_RNA) where: Base-Base interactions energy: -909.800 where: short stacking energy: -362.437 Base-Backbone interact. energy: -1.324 local terms energy: -380.033992 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -93.280 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -105.119 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1189.538963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.402785 (E_RNA) where: Base-Base interactions energy: -852.712 where: short stacking energy: -334.549 Base-Backbone interact. energy: 1.050 local terms energy: -343.740447 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -85.975 Dist. restrs. and SS energy: 5.864 (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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1644.807377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.807377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.260604 (E_RNA) where: Base-Base interactions energy: -1174.668 where: short stacking energy: -480.092 Base-Backbone interact. energy: -1.296 local terms energy: -470.295627 where: bonds (distance) C4'-P energy: -87.011 bonds (distance) P-C4' energy: -88.669 flat angles C4'-P-C4' energy: -98.265 flat angles P-C4'-P energy: -63.050 tors. eta vs tors. theta energy: -133.302 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1632.836589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.012447 (E_RNA) where: Base-Base interactions energy: -1156.930 where: short stacking energy: -483.427 Base-Backbone interact. energy: -0.242 local terms energy: -476.840298 where: bonds (distance) C4'-P energy: -83.457 bonds (distance) P-C4' energy: -79.132 flat angles C4'-P-C4' energy: -106.019 flat angles P-C4'-P energy: -68.200 tors. eta vs tors. theta energy: -140.032 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1509.091180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.091180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.443499 (E_RNA) where: Base-Base interactions energy: -1089.535 where: short stacking energy: -437.103 Base-Backbone interact. energy: 2.153 local terms energy: -425.061280 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -93.495 flat angles P-C4'-P energy: -64.134 tors. eta vs tors. theta energy: -118.431 Dist. restrs. and SS energy: 3.352 (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: 337 Temperature: 1.050000 Total energy: -1482.936808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.936808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.729715 (E_RNA) where: Base-Base interactions energy: -1061.813 where: short stacking energy: -435.810 Base-Backbone interact. energy: -1.613 local terms energy: -421.303585 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -75.809 flat angles C4'-P-C4' energy: -89.830 flat angles P-C4'-P energy: -63.986 tors. eta vs tors. theta energy: -118.199 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1480.871735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.871735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.300841 (E_RNA) where: Base-Base interactions energy: -1051.649 where: short stacking energy: -440.599 Base-Backbone interact. energy: -1.624 local terms energy: -429.027873 where: bonds (distance) C4'-P energy: -80.699 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -87.461 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -119.222 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: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1421.998928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.998928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.083733 (E_RNA) where: Base-Base interactions energy: -1029.594 where: short stacking energy: -425.346 Base-Backbone interact. energy: -1.145 local terms energy: -393.344177 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -121.334 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1342.503613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.503613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.347425 (E_RNA) where: Base-Base interactions energy: -979.329 where: short stacking energy: -391.797 Base-Backbone interact. energy: 0.447 local terms energy: -364.465273 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -64.299 tors. eta vs tors. theta energy: -96.483 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1319.693211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.693211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.998092 (E_RNA) where: Base-Base interactions energy: -951.911 where: short stacking energy: -365.151 Base-Backbone interact. energy: 2.556 local terms energy: -371.643319 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -50.770 tors. eta vs tors. theta energy: -106.572 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1343.825734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.925905 (E_RNA) where: Base-Base interactions energy: -955.231 where: short stacking energy: -407.338 Base-Backbone interact. energy: -0.771 local terms energy: -390.924664 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -90.287 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -116.875 Dist. restrs. and SS energy: 3.100 (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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1191.047877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.047877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.976582 (E_RNA) where: Base-Base interactions energy: -854.541 where: short stacking energy: -351.047 Base-Backbone interact. energy: -2.115 local terms energy: -349.321000 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -90.213 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1631.854900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.854900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.864920 (E_RNA) where: Base-Base interactions energy: -1166.691 where: short stacking energy: -479.030 Base-Backbone interact. energy: 1.714 local terms energy: -467.887926 where: bonds (distance) C4'-P energy: -84.276 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -98.970 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -132.515 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1586.933598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.933598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.235725 (E_RNA) where: Base-Base interactions energy: -1107.639 where: short stacking energy: -453.852 Base-Backbone interact. energy: -0.501 local terms energy: -480.095556 where: bonds (distance) C4'-P energy: -89.339 bonds (distance) P-C4' energy: -89.135 flat angles C4'-P-C4' energy: -98.561 flat angles P-C4'-P energy: -70.305 tors. eta vs tors. theta energy: -132.755 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1504.881435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.881435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.982839 (E_RNA) where: Base-Base interactions energy: -1074.301 where: short stacking energy: -434.033 Base-Backbone interact. energy: 2.070 local terms energy: -436.751594 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -83.595 flat angles C4'-P-C4' energy: -91.282 flat angles P-C4'-P energy: -66.421 tors. eta vs tors. theta energy: -119.827 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1505.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.782953 (E_RNA) where: Base-Base interactions energy: -1068.386 where: short stacking energy: -440.065 Base-Backbone interact. energy: 0.407 local terms energy: -438.803610 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -73.940 flat angles C4'-P-C4' energy: -98.667 flat angles P-C4'-P energy: -71.015 tors. eta vs tors. theta energy: -124.313 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1485.334410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.114433 (E_RNA) where: Base-Base interactions energy: -1067.665 where: short stacking energy: -433.371 Base-Backbone interact. energy: 1.731 local terms energy: -424.180310 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -75.809 flat angles C4'-P-C4' energy: -94.135 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -113.736 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1376.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.384469 (E_RNA) where: Base-Base interactions energy: -989.989 where: short stacking energy: -398.013 Base-Backbone interact. energy: -0.901 local terms energy: -391.494612 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -82.459 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -107.871 Dist. restrs. and SS energy: 5.544 (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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1383.180630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.180630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.877833 (E_RNA) where: Base-Base interactions energy: -1003.161 where: short stacking energy: -399.287 Base-Backbone interact. energy: 4.010 local terms energy: -389.727317 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -81.748 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -120.145 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1334.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.042348 (E_RNA) where: Base-Base interactions energy: -944.906 where: short stacking energy: -395.448 Base-Backbone interact. energy: -2.277 local terms energy: -389.859590 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -95.283 flat angles P-C4'-P energy: -52.196 tors. eta vs tors. theta energy: -110.080 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1288.113754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.113754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.456206 (E_RNA) where: Base-Base interactions energy: -944.451 where: short stacking energy: -379.082 Base-Backbone interact. energy: 0.742 local terms energy: -349.746759 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -57.329 tors. eta vs tors. theta energy: -98.647 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1200.035382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.035382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.158352 (E_RNA) where: Base-Base interactions energy: -848.701 where: short stacking energy: -342.039 Base-Backbone interact. energy: -0.942 local terms energy: -363.515658 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -76.218 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -94.380 Dist. restrs. and SS energy: 13.123 (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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1610.857363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.857363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.329753 (E_RNA) where: Base-Base interactions energy: -1144.018 where: short stacking energy: -457.584 Base-Backbone interact. energy: -3.385 local terms energy: -463.926350 where: bonds (distance) C4'-P energy: -79.741 bonds (distance) P-C4' energy: -86.554 flat angles C4'-P-C4' energy: -94.479 flat angles P-C4'-P energy: -70.865 tors. eta vs tors. theta energy: -132.288 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1601.831759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.831759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.452612 (E_RNA) where: Base-Base interactions energy: -1141.538 where: short stacking energy: -480.708 Base-Backbone interact. energy: -1.840 local terms energy: -460.074375 where: bonds (distance) C4'-P energy: -81.740 bonds (distance) P-C4' energy: -82.701 flat angles C4'-P-C4' energy: -100.516 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -133.657 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1492.547393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.547393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.569579 (E_RNA) where: Base-Base interactions energy: -1065.962 where: short stacking energy: -430.495 Base-Backbone interact. energy: -1.685 local terms energy: -435.922941 where: bonds (distance) C4'-P energy: -74.975 bonds (distance) P-C4' energy: -85.318 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -124.820 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1465.151517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.151517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.198148 (E_RNA) where: Base-Base interactions energy: -1039.536 where: short stacking energy: -410.240 Base-Backbone interact. energy: -0.879 local terms energy: -426.783208 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -81.794 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -71.943 tors. eta vs tors. theta energy: -124.082 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1489.732070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.732070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.261113 (E_RNA) where: Base-Base interactions energy: -1061.296 where: short stacking energy: -425.229 Base-Backbone interact. energy: -1.581 local terms energy: -431.384656 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -91.138 flat angles C4'-P-C4' energy: -80.367 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -122.148 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1411.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.759930 (E_RNA) where: Base-Base interactions energy: -1023.168 where: short stacking energy: -404.281 Base-Backbone interact. energy: 3.666 local terms energy: -393.258427 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -74.817 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -117.721 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1367.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.594581 (E_RNA) where: Base-Base interactions energy: -989.490 where: short stacking energy: -394.416 Base-Backbone interact. energy: -2.943 local terms energy: -376.161447 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -79.673 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -108.082 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1298.329549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.329549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.249553 (E_RNA) where: Base-Base interactions energy: -936.866 where: short stacking energy: -366.314 Base-Backbone interact. energy: -1.401 local terms energy: -362.982807 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -87.441 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -102.238 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1281.358721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.822492 (E_RNA) where: Base-Base interactions energy: -897.159 where: short stacking energy: -353.031 Base-Backbone interact. energy: -0.226 local terms energy: -386.437923 where: bonds (distance) C4'-P energy: -77.156 bonds (distance) P-C4' energy: -73.455 flat angles C4'-P-C4' energy: -79.158 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -94.708 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1197.529358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.529358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.439501 (E_RNA) where: Base-Base interactions energy: -870.394 where: short stacking energy: -336.784 Base-Backbone interact. energy: -4.150 local terms energy: -328.894974 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -73.196 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -88.634 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1610.495640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.495640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.818275 (E_RNA) where: Base-Base interactions energy: -1161.123 where: short stacking energy: -494.858 Base-Backbone interact. energy: -0.737 local terms energy: -449.958661 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -94.771 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -135.948 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1595.808526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.808526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.160826 (E_RNA) where: Base-Base interactions energy: -1147.632 where: short stacking energy: -474.403 Base-Backbone interact. energy: -1.655 local terms energy: -446.874025 where: bonds (distance) C4'-P energy: -80.760 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -88.038 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: -133.595 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1507.903305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.903305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.761179 (E_RNA) where: Base-Base interactions energy: -1077.278 where: short stacking energy: -430.684 Base-Backbone interact. energy: -2.447 local terms energy: -438.036541 where: bonds (distance) C4'-P energy: -83.139 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -89.289 flat angles P-C4'-P energy: -66.429 tors. eta vs tors. theta energy: -120.695 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1510.844560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.844560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.250526 (E_RNA) where: Base-Base interactions energy: -1071.019 where: short stacking energy: -431.861 Base-Backbone interact. energy: -1.093 local terms energy: -442.138237 where: bonds (distance) C4'-P energy: -87.336 bonds (distance) P-C4' energy: -80.425 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -116.923 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1476.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.960297 (E_RNA) where: Base-Base interactions energy: -1055.186 where: short stacking energy: -416.432 Base-Backbone interact. energy: -2.388 local terms energy: -420.386116 where: bonds (distance) C4'-P energy: -71.757 bonds (distance) P-C4' energy: -86.529 flat angles C4'-P-C4' energy: -91.189 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -112.754 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1416.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.794212 (E_RNA) where: Base-Base interactions energy: -998.742 where: short stacking energy: -404.663 Base-Backbone interact. energy: -2.131 local terms energy: -419.920930 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -63.159 tors. eta vs tors. theta energy: -122.886 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1344.309991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.309991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.671866 (E_RNA) where: Base-Base interactions energy: -947.965 where: short stacking energy: -387.384 Base-Backbone interact. energy: -1.571 local terms energy: -396.135764 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -80.839 flat angles P-C4'-P energy: -61.569 tors. eta vs tors. theta energy: -94.677 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1309.699072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.699072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.958020 (E_RNA) where: Base-Base interactions energy: -949.886 where: short stacking energy: -400.702 Base-Backbone interact. energy: -3.080 local terms energy: -358.992679 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -78.871 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -94.711 Dist. restrs. and SS energy: 2.259 (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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1283.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.331557 (E_RNA) where: Base-Base interactions energy: -917.435 where: short stacking energy: -357.396 Base-Backbone interact. energy: -3.431 local terms energy: -374.466175 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -74.973 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -95.268 Dist. restrs. and SS energy: 11.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1269.255415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.255415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.734752 (E_RNA) where: Base-Base interactions energy: -917.562 where: short stacking energy: -366.494 Base-Backbone interact. energy: 1.160 local terms energy: -357.332808 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -81.672 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1608.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.592325 (E_RNA) where: Base-Base interactions energy: -1135.945 where: short stacking energy: -470.246 Base-Backbone interact. energy: -1.242 local terms energy: -472.405729 where: bonds (distance) C4'-P energy: -91.946 bonds (distance) P-C4' energy: -86.948 flat angles C4'-P-C4' energy: -98.715 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -130.634 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1612.109268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.109268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.374406 (E_RNA) where: Base-Base interactions energy: -1141.116 where: short stacking energy: -468.668 Base-Backbone interact. energy: 0.013 local terms energy: -472.271137 where: bonds (distance) C4'-P energy: -85.379 bonds (distance) P-C4' energy: -81.612 flat angles C4'-P-C4' energy: -98.096 flat angles P-C4'-P energy: -75.795 tors. eta vs tors. theta energy: -131.389 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1522.564352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.564352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.814395 (E_RNA) where: Base-Base interactions energy: -1094.827 where: short stacking energy: -456.330 Base-Backbone interact. energy: -0.483 local terms energy: -434.504449 where: bonds (distance) C4'-P energy: -79.013 bonds (distance) P-C4' energy: -84.005 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -62.337 tors. eta vs tors. theta energy: -125.809 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1493.326703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.326703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.494492 (E_RNA) where: Base-Base interactions energy: -1080.939 where: short stacking energy: -424.152 Base-Backbone interact. energy: -0.245 local terms energy: -413.310936 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -100.847 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -107.346 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1477.969063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.969063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.553312 (E_RNA) where: Base-Base interactions energy: -1052.311 where: short stacking energy: -440.404 Base-Backbone interact. energy: 1.339 local terms energy: -428.581663 where: bonds (distance) C4'-P energy: -69.234 bonds (distance) P-C4' energy: -76.641 flat angles C4'-P-C4' energy: -102.876 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -125.114 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1427.144496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.144496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.025964 (E_RNA) where: Base-Base interactions energy: -1018.767 where: short stacking energy: -413.383 Base-Backbone interact. energy: -1.769 local terms energy: -411.489202 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -74.707 flat angles C4'-P-C4' energy: -87.530 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -124.057 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1368.691760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.691760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.711964 (E_RNA) where: Base-Base interactions energy: -980.618 where: short stacking energy: -405.424 Base-Backbone interact. energy: -0.986 local terms energy: -392.107615 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -86.843 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -112.057 Dist. restrs. and SS energy: 5.020 (S_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: 341 Temperature: 1.250000 Total energy: -1306.587470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.587470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.854568 (E_RNA) where: Base-Base interactions energy: -946.191 where: short stacking energy: -378.542 Base-Backbone interact. energy: -2.130 local terms energy: -359.533370 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -107.536 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1248.959082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.959082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.068142 (E_RNA) where: Base-Base interactions energy: -881.597 where: short stacking energy: -350.751 Base-Backbone interact. energy: 1.904 local terms energy: -378.374744 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -81.495 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -95.563 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1247.442742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.442742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.902442 (E_RNA) where: Base-Base interactions energy: -899.278 where: short stacking energy: -351.752 Base-Backbone interact. energy: -0.392 local terms energy: -350.233405 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -96.541 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1617.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.713329 (E_RNA) where: Base-Base interactions energy: -1159.521 where: short stacking energy: -485.720 Base-Backbone interact. energy: -0.866 local terms energy: -458.326525 where: bonds (distance) C4'-P energy: -84.421 bonds (distance) P-C4' energy: -86.777 flat angles C4'-P-C4' energy: -99.138 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -131.829 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1585.885191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.885191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.343835 (E_RNA) where: Base-Base interactions energy: -1132.212 where: short stacking energy: -466.569 Base-Backbone interact. energy: 1.317 local terms energy: -456.448723 where: bonds (distance) C4'-P energy: -79.516 bonds (distance) P-C4' energy: -80.990 flat angles C4'-P-C4' energy: -100.921 flat angles P-C4'-P energy: -67.392 tors. eta vs tors. theta energy: -127.629 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1520.288410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.288410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.436042 (E_RNA) where: Base-Base interactions energy: -1063.862 where: short stacking energy: -436.191 Base-Backbone interact. energy: -0.281 local terms energy: -458.292422 where: bonds (distance) C4'-P energy: -82.144 bonds (distance) P-C4' energy: -91.078 flat angles C4'-P-C4' energy: -95.437 flat angles P-C4'-P energy: -65.737 tors. eta vs tors. theta energy: -123.896 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1434.706714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.932057 (E_RNA) where: Base-Base interactions energy: -1028.421 where: short stacking energy: -400.917 Base-Backbone interact. energy: -3.432 local terms energy: -411.078525 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -89.389 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -114.704 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1468.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.966078 (E_RNA) where: Base-Base interactions energy: -1036.354 where: short stacking energy: -422.593 Base-Backbone interact. energy: 0.058 local terms energy: -433.669861 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -88.179 flat angles C4'-P-C4' energy: -94.690 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -117.558 Dist. restrs. and SS energy: 1.953 (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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1415.513866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.575484 (E_RNA) where: Base-Base interactions energy: -1033.817 where: short stacking energy: -428.834 Base-Backbone interact. energy: -2.753 local terms energy: -386.004704 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -115.637 Dist. restrs. and SS energy: 7.062 (S_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: -1373.514179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.514179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.278245 (E_RNA) where: Base-Base interactions energy: -965.332 where: short stacking energy: -406.615 Base-Backbone interact. energy: -1.264 local terms energy: -410.682282 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -75.221 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -64.069 tors. eta vs tors. theta energy: -119.049 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1321.140207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.140207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.225624 (E_RNA) where: Base-Base interactions energy: -956.395 where: short stacking energy: -385.612 Base-Backbone interact. energy: -0.746 local terms energy: -366.084216 where: bonds (distance) C4'-P energy: -71.363 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -103.598 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1251.041951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.041951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.058349 (E_RNA) where: Base-Base interactions energy: -912.085 where: short stacking energy: -365.669 Base-Backbone interact. energy: 4.937 local terms energy: -345.910449 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1204.934869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.934869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.294242 (E_RNA) where: Base-Base interactions energy: -891.387 where: short stacking energy: -350.708 Base-Backbone interact. energy: 4.611 local terms energy: -331.517803 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1615.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.623161 (E_RNA) where: Base-Base interactions energy: -1139.540 where: short stacking energy: -490.907 Base-Backbone interact. energy: -2.102 local terms energy: -474.981332 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -90.825 flat angles C4'-P-C4' energy: -94.343 flat angles P-C4'-P energy: -69.001 tors. eta vs tors. theta energy: -141.105 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1559.365473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.283167 (E_RNA) where: Base-Base interactions energy: -1104.240 where: short stacking energy: -467.526 Base-Backbone interact. energy: -2.470 local terms energy: -453.573387 where: bonds (distance) C4'-P energy: -82.361 bonds (distance) P-C4' energy: -82.731 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -67.687 tors. eta vs tors. theta energy: -127.062 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1561.234848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.234848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.925870 (E_RNA) where: Base-Base interactions energy: -1131.140 where: short stacking energy: -462.797 Base-Backbone interact. energy: -1.664 local terms energy: -430.121969 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -98.064 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -128.213 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1506.191145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.191145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.535452 (E_RNA) where: Base-Base interactions energy: -1068.149 where: short stacking energy: -443.315 Base-Backbone interact. energy: 1.586 local terms energy: -440.972609 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -88.922 flat angles C4'-P-C4' energy: -92.953 flat angles P-C4'-P energy: -62.762 tors. eta vs tors. theta energy: -119.731 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1413.973050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.973050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.193022 (E_RNA) where: Base-Base interactions energy: -1024.382 where: short stacking energy: -420.445 Base-Backbone interact. energy: -0.188 local terms energy: -396.622948 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -91.820 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -101.125 Dist. restrs. and SS energy: 7.220 (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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1436.168769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.168769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.734048 (E_RNA) where: Base-Base interactions energy: -1042.599 where: short stacking energy: -399.952 Base-Backbone interact. energy: -3.272 local terms energy: -391.862726 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -79.233 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -123.189 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1349.822581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.822581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.430579 (E_RNA) where: Base-Base interactions energy: -965.566 where: short stacking energy: -390.379 Base-Backbone interact. energy: -1.324 local terms energy: -388.541014 where: bonds (distance) C4'-P energy: -73.215 bonds (distance) P-C4' energy: -76.885 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -100.703 Dist. restrs. and SS energy: 5.608 (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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1308.356719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.356719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.069844 (E_RNA) where: Base-Base interactions energy: -946.789 where: short stacking energy: -395.911 Base-Backbone interact. energy: 4.781 local terms energy: -367.061902 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -87.360 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -104.495 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1258.420408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.420408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.091276 (E_RNA) where: Base-Base interactions energy: -894.468 where: short stacking energy: -354.560 Base-Backbone interact. energy: -2.728 local terms energy: -363.895169 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: 2.671 (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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1191.045163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.045163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.262103 (E_RNA) where: Base-Base interactions energy: -840.362 where: short stacking energy: -315.908 Base-Backbone interact. energy: -1.956 local terms energy: -369.944683 where: bonds (distance) C4'-P energy: -77.644 bonds (distance) P-C4' energy: -76.676 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -51.703 tors. eta vs tors. theta energy: -95.461 Dist. restrs. and SS energy: 21.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1610.054325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.054325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.279373 (E_RNA) where: Base-Base interactions energy: -1139.741 where: short stacking energy: -476.231 Base-Backbone interact. energy: -0.425 local terms energy: -471.114002 where: bonds (distance) C4'-P energy: -89.266 bonds (distance) P-C4' energy: -90.668 flat angles C4'-P-C4' energy: -91.458 flat angles P-C4'-P energy: -65.298 tors. eta vs tors. theta energy: -134.424 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1543.134691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.134691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.504916 (E_RNA) where: Base-Base interactions energy: -1075.063 where: short stacking energy: -443.721 Base-Backbone interact. energy: -0.813 local terms energy: -468.629164 where: bonds (distance) C4'-P energy: -86.970 bonds (distance) P-C4' energy: -89.213 flat angles C4'-P-C4' energy: -94.614 flat angles P-C4'-P energy: -71.780 tors. eta vs tors. theta energy: -126.053 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1566.671187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.671187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.129063 (E_RNA) where: Base-Base interactions energy: -1107.686 where: short stacking energy: -451.472 Base-Backbone interact. energy: -4.615 local terms energy: -455.828042 where: bonds (distance) C4'-P energy: -79.933 bonds (distance) P-C4' energy: -86.961 flat angles C4'-P-C4' energy: -95.064 flat angles P-C4'-P energy: -68.975 tors. eta vs tors. theta energy: -124.895 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1539.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.836312 (E_RNA) where: Base-Base interactions energy: -1096.583 where: short stacking energy: -445.654 Base-Backbone interact. energy: -1.757 local terms energy: -442.495970 where: bonds (distance) C4'-P energy: -83.184 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -91.426 flat angles P-C4'-P energy: -65.083 tors. eta vs tors. theta energy: -123.043 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1409.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.893465 (E_RNA) where: Base-Base interactions energy: -1030.439 where: short stacking energy: -428.582 Base-Backbone interact. energy: -0.754 local terms energy: -387.699629 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -115.975 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1420.674289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.674289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.611212 (E_RNA) where: Base-Base interactions energy: -1043.775 where: short stacking energy: -424.222 Base-Backbone interact. energy: -1.932 local terms energy: -385.904181 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -56.161 tors. eta vs tors. theta energy: -111.855 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1362.360421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.360421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.261627 (E_RNA) where: Base-Base interactions energy: -971.403 where: short stacking energy: -390.582 Base-Backbone interact. energy: 0.346 local terms energy: -392.204215 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -80.291 flat angles P-C4'-P energy: -64.634 tors. eta vs tors. theta energy: -107.493 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1293.527083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.527083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.761826 (E_RNA) where: Base-Base interactions energy: -928.818 where: short stacking energy: -341.897 Base-Backbone interact. energy: -2.179 local terms energy: -365.765137 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1263.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.639201 (E_RNA) where: Base-Base interactions energy: -930.411 where: short stacking energy: -367.577 Base-Backbone interact. energy: -1.749 local terms energy: -335.479025 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -96.670 Dist. restrs. and SS energy: 4.099 (S_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: 344 Temperature: 1.350000 Total energy: -1218.983573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.983573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.423067 (E_RNA) where: Base-Base interactions energy: -879.895 where: short stacking energy: -340.023 Base-Backbone interact. energy: -2.731 local terms energy: -344.796790 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -93.912 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1603.047119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.047119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.195693 (E_RNA) where: Base-Base interactions energy: -1139.113 where: short stacking energy: -484.184 Base-Backbone interact. energy: 1.214 local terms energy: -467.295984 where: bonds (distance) C4'-P energy: -81.683 bonds (distance) P-C4' energy: -81.690 flat angles C4'-P-C4' energy: -96.949 flat angles P-C4'-P energy: -68.782 tors. eta vs tors. theta energy: -138.192 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1588.694146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.694146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.241758 (E_RNA) where: Base-Base interactions energy: -1116.224 where: short stacking energy: -469.260 Base-Backbone interact. energy: -1.335 local terms energy: -473.682928 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -86.959 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -67.465 tors. eta vs tors. theta energy: -131.566 Dist. restrs. and SS energy: 2.548 (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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1548.925226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.925226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.664769 (E_RNA) where: Base-Base interactions energy: -1100.098 where: short stacking energy: -442.856 Base-Backbone interact. energy: -2.156 local terms energy: -447.410618 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -82.963 flat angles C4'-P-C4' energy: -94.324 flat angles P-C4'-P energy: -62.638 tors. eta vs tors. theta energy: -130.880 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1532.638019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.638019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.831785 (E_RNA) where: Base-Base interactions energy: -1088.244 where: short stacking energy: -460.863 Base-Backbone interact. energy: -0.636 local terms energy: -444.951979 where: bonds (distance) C4'-P energy: -69.542 bonds (distance) P-C4' energy: -82.191 flat angles C4'-P-C4' energy: -95.665 flat angles P-C4'-P energy: -73.123 tors. eta vs tors. theta energy: -124.431 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1440.070246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.070246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.398854 (E_RNA) where: Base-Base interactions energy: -1057.681 where: short stacking energy: -428.865 Base-Backbone interact. energy: 0.399 local terms energy: -387.116925 where: bonds (distance) C4'-P energy: -74.357 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -78.887 flat angles P-C4'-P energy: -60.057 tors. eta vs tors. theta energy: -111.117 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1421.792978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.792978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.063972 (E_RNA) where: Base-Base interactions energy: -1018.258 where: short stacking energy: -415.252 Base-Backbone interact. energy: -1.030 local terms energy: -405.776509 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -77.386 flat angles C4'-P-C4' energy: -88.607 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -120.574 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1330.757492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.757492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.123631 (E_RNA) where: Base-Base interactions energy: -963.628 where: short stacking energy: -383.012 Base-Backbone interact. energy: -1.605 local terms energy: -374.890790 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -79.270 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -102.264 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1320.209628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.209628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.209149 (E_RNA) where: Base-Base interactions energy: -956.645 where: short stacking energy: -379.268 Base-Backbone interact. energy: -0.192 local terms energy: -365.372446 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -93.413 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -101.523 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1249.810605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.810605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.708783 (E_RNA) where: Base-Base interactions energy: -882.015 where: short stacking energy: -345.114 Base-Backbone interact. energy: 0.309 local terms energy: -372.003732 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -99.025 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1168.820205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.820205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.769148 (E_RNA) where: Base-Base interactions energy: -868.730 where: short stacking energy: -350.605 Base-Backbone interact. energy: 2.476 local terms energy: -310.515051 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -81.458 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1613.323905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.323905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.350587 (E_RNA) where: Base-Base interactions energy: -1142.479 where: short stacking energy: -464.084 Base-Backbone interact. energy: -2.130 local terms energy: -469.741731 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -108.269 flat angles P-C4'-P energy: -73.551 tors. eta vs tors. theta energy: -129.995 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1584.340720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.340720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.730145 (E_RNA) where: Base-Base interactions energy: -1113.797 where: short stacking energy: -451.910 Base-Backbone interact. energy: -2.085 local terms energy: -470.847891 where: bonds (distance) C4'-P energy: -84.786 bonds (distance) P-C4' energy: -86.256 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -71.258 tors. eta vs tors. theta energy: -125.475 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1537.515238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.515238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.393904 (E_RNA) where: Base-Base interactions energy: -1091.437 where: short stacking energy: -451.859 Base-Backbone interact. energy: -3.695 local terms energy: -443.262241 where: bonds (distance) C4'-P energy: -72.054 bonds (distance) P-C4' energy: -80.378 flat angles C4'-P-C4' energy: -101.418 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -126.948 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1527.356255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.356255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.980101 (E_RNA) where: Base-Base interactions energy: -1085.975 where: short stacking energy: -457.428 Base-Backbone interact. energy: -0.355 local terms energy: -442.649836 where: bonds (distance) C4'-P energy: -91.357 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -98.647 flat angles P-C4'-P energy: -68.213 tors. eta vs tors. theta energy: -122.509 Dist. restrs. and SS energy: 1.624 (S_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: 346 Temperature: 1.100000 Total energy: -1440.078594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.078594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.752549 (E_RNA) where: Base-Base interactions energy: -1032.927 where: short stacking energy: -420.232 Base-Backbone interact. energy: 1.093 local terms energy: -418.918644 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -88.686 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -115.271 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1408.598276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.598276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.640049 (E_RNA) where: Base-Base interactions energy: -1011.794 where: short stacking energy: -409.524 Base-Backbone interact. energy: -0.599 local terms energy: -401.246786 where: bonds (distance) C4'-P energy: -75.902 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -90.160 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -117.434 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1331.886187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.886187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.685583 (E_RNA) where: Base-Base interactions energy: -939.431 where: short stacking energy: -390.574 Base-Backbone interact. energy: -0.897 local terms energy: -395.357897 where: bonds (distance) C4'-P energy: -73.776 bonds (distance) P-C4' energy: -74.615 flat angles C4'-P-C4' energy: -81.675 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -104.914 Dist. restrs. and SS energy: 3.799 (S_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: 346 Temperature: 1.250000 Total energy: -1286.932978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.932978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.729324 (E_RNA) where: Base-Base interactions energy: -934.092 where: short stacking energy: -368.663 Base-Backbone interact. energy: -1.414 local terms energy: -353.223439 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -67.362 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -93.439 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1266.758155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.758155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.286197 (E_RNA) where: Base-Base interactions energy: -897.504 where: short stacking energy: -369.214 Base-Backbone interact. energy: -1.366 local terms energy: -369.415842 where: bonds (distance) C4'-P energy: -75.864 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -89.874 Dist. restrs. and SS energy: 1.528 (S_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: 346 Temperature: 1.350000 Total energy: -1191.100095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.766412 (E_RNA) where: Base-Base interactions energy: -850.722 where: short stacking energy: -326.465 Base-Backbone interact. energy: 3.603 local terms energy: -352.646929 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -75.620 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -95.417 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1613.996019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.996019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.111005 (E_RNA) where: Base-Base interactions energy: -1154.445 where: short stacking energy: -474.074 Base-Backbone interact. energy: -0.126 local terms energy: -460.540412 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -86.861 flat angles C4'-P-C4' energy: -92.981 flat angles P-C4'-P energy: -65.707 tors. eta vs tors. theta energy: -128.873 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: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1584.103632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.103632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.920191 (E_RNA) where: Base-Base interactions energy: -1127.942 where: short stacking energy: -467.736 Base-Backbone interact. energy: -0.888 local terms energy: -458.089915 where: bonds (distance) C4'-P energy: -84.290 bonds (distance) P-C4' energy: -76.310 flat angles C4'-P-C4' energy: -99.927 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -131.675 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1528.549987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.549987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.857067 (E_RNA) where: Base-Base interactions energy: -1086.026 where: short stacking energy: -422.458 Base-Backbone interact. energy: -2.237 local terms energy: -441.593540 where: bonds (distance) C4'-P energy: -80.121 bonds (distance) P-C4' energy: -87.297 flat angles C4'-P-C4' energy: -81.407 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -126.284 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1513.421172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.421172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.212768 (E_RNA) where: Base-Base interactions energy: -1093.889 where: short stacking energy: -455.517 Base-Backbone interact. energy: -1.138 local terms energy: -419.185267 where: bonds (distance) C4'-P energy: -70.214 bonds (distance) P-C4' energy: -73.593 flat angles C4'-P-C4' energy: -80.973 flat angles P-C4'-P energy: -67.744 tors. eta vs tors. theta energy: -126.661 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1478.219223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.219223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.146481 (E_RNA) where: Base-Base interactions energy: -1058.353 where: short stacking energy: -436.350 Base-Backbone interact. energy: -2.791 local terms energy: -422.002246 where: bonds (distance) C4'-P energy: -73.245 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -97.871 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -117.482 Dist. restrs. and SS energy: 4.927 (S_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: 347 Temperature: 1.150000 Total energy: -1411.183971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.183971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.201977 (E_RNA) where: Base-Base interactions energy: -1005.159 where: short stacking energy: -417.997 Base-Backbone interact. energy: -1.265 local terms energy: -413.778337 where: bonds (distance) C4'-P energy: -81.475 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -121.098 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1361.035143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.035143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.558528 (E_RNA) where: Base-Base interactions energy: -958.057 where: short stacking energy: -384.294 Base-Backbone interact. energy: 0.644 local terms energy: -408.145156 where: bonds (distance) C4'-P energy: -82.972 bonds (distance) P-C4' energy: -79.816 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -106.862 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1300.379916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.379916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.191361 (E_RNA) where: Base-Base interactions energy: -923.557 where: short stacking energy: -361.461 Base-Backbone interact. energy: -0.873 local terms energy: -377.761269 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -79.622 flat angles C4'-P-C4' energy: -90.805 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -86.476 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1316.006311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.006311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.321309 (E_RNA) where: Base-Base interactions energy: -955.506 where: short stacking energy: -370.855 Base-Backbone interact. energy: 0.393 local terms energy: -370.207525 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -79.687 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1174.981883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.981883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.523322 (E_RNA) where: Base-Base interactions energy: -851.408 where: short stacking energy: -337.008 Base-Backbone interact. energy: 2.638 local terms energy: -332.752541 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -82.980 Dist. restrs. and SS energy: 6.541 (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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1612.839305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.839305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.290003 (E_RNA) where: Base-Base interactions energy: -1152.430 where: short stacking energy: -479.085 Base-Backbone interact. energy: -0.384 local terms energy: -461.475346 where: bonds (distance) C4'-P energy: -78.873 bonds (distance) P-C4' energy: -92.580 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -66.612 tors. eta vs tors. theta energy: -126.966 Dist. restrs. and SS energy: 1.451 (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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1569.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.669371 (E_RNA) where: Base-Base interactions energy: -1131.409 where: short stacking energy: -462.856 Base-Backbone interact. energy: -1.676 local terms energy: -438.584023 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -76.714 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -69.235 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1531.012042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.012042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.570364 (E_RNA) where: Base-Base interactions energy: -1093.802 where: short stacking energy: -432.538 Base-Backbone interact. energy: -0.436 local terms energy: -438.332275 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -96.248 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -124.054 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1507.955734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.955734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.186864 (E_RNA) where: Base-Base interactions energy: -1081.003 where: short stacking energy: -451.920 Base-Backbone interact. energy: -1.881 local terms energy: -431.302705 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -83.835 flat angles C4'-P-C4' energy: -96.848 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -130.987 Dist. restrs. and SS energy: 6.231 (S_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: 348 Temperature: 1.100000 Total energy: -1449.359171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.359171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.144594 (E_RNA) where: Base-Base interactions energy: -1033.287 where: short stacking energy: -412.531 Base-Backbone interact. energy: -2.133 local terms energy: -419.724958 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -85.059 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -116.891 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1390.295931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.295931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.741467 (E_RNA) where: Base-Base interactions energy: -1001.643 where: short stacking energy: -409.644 Base-Backbone interact. energy: -3.167 local terms energy: -395.931380 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -87.176 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 10.446 (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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1387.726371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.726371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.105454 (E_RNA) where: Base-Base interactions energy: -994.597 where: short stacking energy: -403.327 Base-Backbone interact. energy: 0.387 local terms energy: -399.894916 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -81.490 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -112.470 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1314.263067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.263067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.037053 (E_RNA) where: Base-Base interactions energy: -950.108 where: short stacking energy: -385.022 Base-Backbone interact. energy: -0.865 local terms energy: -366.063850 where: bonds (distance) C4'-P energy: -69.555 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1263.917571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.917571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.117903 (E_RNA) where: Base-Base interactions energy: -925.215 where: short stacking energy: -365.504 Base-Backbone interact. energy: -1.735 local terms energy: -344.167537 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -79.627 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1184.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.725974 (E_RNA) where: Base-Base interactions energy: -828.363 where: short stacking energy: -327.172 Base-Backbone interact. energy: -1.151 local terms energy: -361.212442 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -83.933 flat angles C4'-P-C4' energy: -90.115 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1617.437798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.437798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.198976 (E_RNA) where: Base-Base interactions energy: -1149.127 where: short stacking energy: -474.395 Base-Backbone interact. energy: -1.158 local terms energy: -467.913988 where: bonds (distance) C4'-P energy: -82.255 bonds (distance) P-C4' energy: -83.781 flat angles C4'-P-C4' energy: -95.741 flat angles P-C4'-P energy: -73.717 tors. eta vs tors. theta energy: -132.421 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1571.362723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.362723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.430974 (E_RNA) where: Base-Base interactions energy: -1115.326 where: short stacking energy: -462.913 Base-Backbone interact. energy: -2.677 local terms energy: -454.427667 where: bonds (distance) C4'-P energy: -79.742 bonds (distance) P-C4' energy: -85.797 flat angles C4'-P-C4' energy: -98.128 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -122.265 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1582.000270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.000270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.462728 (E_RNA) where: Base-Base interactions energy: -1129.589 where: short stacking energy: -476.433 Base-Backbone interact. energy: -0.656 local terms energy: -457.217477 where: bonds (distance) C4'-P energy: -82.321 bonds (distance) P-C4' energy: -80.066 flat angles C4'-P-C4' energy: -103.353 flat angles P-C4'-P energy: -60.907 tors. eta vs tors. theta energy: -130.570 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1510.815039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.815039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.302363 (E_RNA) where: Base-Base interactions energy: -1102.319 where: short stacking energy: -456.042 Base-Backbone interact. energy: -1.079 local terms energy: -411.904257 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -94.301 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -125.864 Dist. restrs. and SS energy: 4.487 (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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1427.667835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.667835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.695514 (E_RNA) where: Base-Base interactions energy: -1019.538 where: short stacking energy: -430.292 Base-Backbone interact. energy: -2.048 local terms energy: -409.109555 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -78.887 flat angles P-C4'-P energy: -60.708 tors. eta vs tors. theta energy: -124.143 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1430.015884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.015884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.185785 (E_RNA) where: Base-Base interactions energy: -1031.922 where: short stacking energy: -410.663 Base-Backbone interact. energy: -1.964 local terms energy: -399.299698 where: bonds (distance) C4'-P energy: -77.548 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -110.977 Dist. restrs. and SS energy: 3.170 (S_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: 349 Temperature: 1.200000 Total energy: -1371.426993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.426993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.972677 (E_RNA) where: Base-Base interactions energy: -991.487 where: short stacking energy: -414.684 Base-Backbone interact. energy: -1.439 local terms energy: -381.046716 where: bonds (distance) C4'-P energy: -74.493 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -107.907 Dist. restrs. and SS energy: 2.546 (S_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: 349 Temperature: 1.250000 Total energy: -1318.564425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.564425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.364645 (E_RNA) where: Base-Base interactions energy: -969.418 where: short stacking energy: -391.247 Base-Backbone interact. energy: -3.271 local terms energy: -354.675731 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -68.898 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -92.972 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1254.747462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.747462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.579307 (E_RNA) where: Base-Base interactions energy: -898.285 where: short stacking energy: -361.262 Base-Backbone interact. energy: -1.240 local terms energy: -367.053640 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -99.240 Dist. restrs. and SS energy: 11.832 (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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1209.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.661818 (E_RNA) where: Base-Base interactions energy: -888.909 where: short stacking energy: -343.183 Base-Backbone interact. energy: 1.608 local terms energy: -328.361223 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: 6.022 (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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1613.929167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.929167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.163812 (E_RNA) where: Base-Base interactions energy: -1137.880 where: short stacking energy: -478.135 Base-Backbone interact. energy: -2.420 local terms energy: -473.863418 where: bonds (distance) C4'-P energy: -81.208 bonds (distance) P-C4' energy: -92.771 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -69.512 tors. eta vs tors. theta energy: -131.074 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1565.551092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.551092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.229245 (E_RNA) where: Base-Base interactions energy: -1109.703 where: short stacking energy: -462.580 Base-Backbone interact. energy: -2.752 local terms energy: -455.774855 where: bonds (distance) C4'-P energy: -81.637 bonds (distance) P-C4' energy: -80.810 flat angles C4'-P-C4' energy: -101.876 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -129.434 Dist. restrs. and SS energy: 2.678 (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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1559.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.347165 (E_RNA) where: Base-Base interactions energy: -1124.828 where: short stacking energy: -462.396 Base-Backbone interact. energy: -1.151 local terms energy: -435.368135 where: bonds (distance) C4'-P energy: -88.932 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -96.191 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1504.433834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.433834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.507049 (E_RNA) where: Base-Base interactions energy: -1085.112 where: short stacking energy: -447.912 Base-Backbone interact. energy: -1.444 local terms energy: -420.951584 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -87.095 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -124.495 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1446.619237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.619237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.640388 (E_RNA) where: Base-Base interactions energy: -1024.212 where: short stacking energy: -405.649 Base-Backbone interact. energy: -1.773 local terms energy: -424.655196 where: bonds (distance) C4'-P energy: -84.127 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -94.145 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: 4.021 (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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1431.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.140121 (E_RNA) where: Base-Base interactions energy: -1015.595 where: short stacking energy: -412.117 Base-Backbone interact. energy: 0.565 local terms energy: -419.109519 where: bonds (distance) C4'-P energy: -76.061 bonds (distance) P-C4' energy: -79.972 flat angles C4'-P-C4' energy: -89.854 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -124.830 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1390.911596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.911596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.833791 (E_RNA) where: Base-Base interactions energy: -1007.269 where: short stacking energy: -422.878 Base-Backbone interact. energy: -1.812 local terms energy: -384.752876 where: bonds (distance) C4'-P energy: -64.966 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -84.893 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -107.624 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1285.065278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.065278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.817711 (E_RNA) where: Base-Base interactions energy: -936.986 where: short stacking energy: -366.197 Base-Backbone interact. energy: -2.495 local terms energy: -347.336307 where: bonds (distance) C4'-P energy: -65.385 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -90.555 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1238.158369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.158369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.265942 (E_RNA) where: Base-Base interactions energy: -898.107 where: short stacking energy: -340.058 Base-Backbone interact. energy: 2.513 local terms energy: -352.672646 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -87.394 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1207.298688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.298688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.940112 (E_RNA) where: Base-Base interactions energy: -880.067 where: short stacking energy: -356.513 Base-Backbone interact. energy: -0.646 local terms energy: -333.226958 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -88.290 Dist. restrs. and SS energy: 6.641 (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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1618.118185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.118185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.368259 (E_RNA) where: Base-Base interactions energy: -1138.914 where: short stacking energy: -468.121 Base-Backbone interact. energy: -0.751 local terms energy: -479.702668 where: bonds (distance) C4'-P energy: -92.074 bonds (distance) P-C4' energy: -91.329 flat angles C4'-P-C4' energy: -98.760 flat angles P-C4'-P energy: -65.211 tors. eta vs tors. theta energy: -132.329 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1565.468024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.468024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.182059 (E_RNA) where: Base-Base interactions energy: -1120.847 where: short stacking energy: -447.546 Base-Backbone interact. energy: -1.304 local terms energy: -444.030552 where: bonds (distance) C4'-P energy: -82.393 bonds (distance) P-C4' energy: -83.920 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -70.746 tors. eta vs tors. theta energy: -119.633 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1530.685501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.031749 (E_RNA) where: Base-Base interactions energy: -1081.342 where: short stacking energy: -452.873 Base-Backbone interact. energy: -2.714 local terms energy: -447.976117 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -95.490 flat angles P-C4'-P energy: -71.076 tors. eta vs tors. theta energy: -131.086 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1511.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.370514 (E_RNA) where: Base-Base interactions energy: -1088.983 where: short stacking energy: -460.086 Base-Backbone interact. energy: 4.576 local terms energy: -429.962952 where: bonds (distance) C4'-P energy: -77.218 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -63.473 tors. eta vs tors. theta energy: -125.051 Dist. restrs. and SS energy: 2.417 (S_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: 351 Temperature: 1.100000 Total energy: -1448.956352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.588995 (E_RNA) where: Base-Base interactions energy: -1035.181 where: short stacking energy: -422.577 Base-Backbone interact. energy: -2.403 local terms energy: -414.004649 where: bonds (distance) C4'-P energy: -85.240 bonds (distance) P-C4' energy: -86.090 flat angles C4'-P-C4' energy: -86.223 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -107.087 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1418.126309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.126309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.020243 (E_RNA) where: Base-Base interactions energy: -1031.257 where: short stacking energy: -440.787 Base-Backbone interact. energy: -1.390 local terms energy: -390.373345 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -88.190 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -113.487 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1344.807994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.807994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.712006 (E_RNA) where: Base-Base interactions energy: -960.896 where: short stacking energy: -385.667 Base-Backbone interact. energy: -1.208 local terms energy: -383.608698 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -76.426 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1361.381732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.381732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.818675 (E_RNA) where: Base-Base interactions energy: -972.573 where: short stacking energy: -391.539 Base-Backbone interact. energy: 0.700 local terms energy: -399.945529 where: bonds (distance) C4'-P energy: -82.388 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -90.587 flat angles P-C4'-P energy: -48.595 tors. eta vs tors. theta energy: -106.660 Dist. restrs. and SS energy: 10.437 (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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1263.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.714419 (E_RNA) where: Base-Base interactions energy: -904.570 where: short stacking energy: -365.404 Base-Backbone interact. energy: -1.012 local terms energy: -365.132389 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -73.940 flat angles C4'-P-C4' energy: -84.639 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -99.665 Dist. restrs. and SS energy: 7.211 (S_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: 351 Temperature: 1.350000 Total energy: -1172.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.924431 (E_RNA) where: Base-Base interactions energy: -863.571 where: short stacking energy: -353.425 Base-Backbone interact. energy: -1.820 local terms energy: -318.532891 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 11.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1598.749362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.749362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.874273 (E_RNA) where: Base-Base interactions energy: -1149.551 where: short stacking energy: -473.015 Base-Backbone interact. energy: -1.429 local terms energy: -448.894752 where: bonds (distance) C4'-P energy: -71.239 bonds (distance) P-C4' energy: -86.089 flat angles C4'-P-C4' energy: -102.986 flat angles P-C4'-P energy: -65.597 tors. eta vs tors. theta energy: -122.983 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1573.748225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.748225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.057211 (E_RNA) where: Base-Base interactions energy: -1116.732 where: short stacking energy: -453.640 Base-Backbone interact. energy: -0.456 local terms energy: -457.869299 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -81.981 flat angles C4'-P-C4' energy: -102.733 flat angles P-C4'-P energy: -62.188 tors. eta vs tors. theta energy: -132.145 Dist. restrs. and SS energy: 1.309 (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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1526.313540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.313540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.560360 (E_RNA) where: Base-Base interactions energy: -1078.194 where: short stacking energy: -443.982 Base-Backbone interact. energy: -0.458 local terms energy: -448.908919 where: bonds (distance) C4'-P energy: -68.940 bonds (distance) P-C4' energy: -84.609 flat angles C4'-P-C4' energy: -94.824 flat angles P-C4'-P energy: -74.379 tors. eta vs tors. theta energy: -126.157 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1512.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.665337 (E_RNA) where: Base-Base interactions energy: -1066.306 where: short stacking energy: -440.047 Base-Backbone interact. energy: -1.782 local terms energy: -447.577209 where: bonds (distance) C4'-P energy: -72.106 bonds (distance) P-C4' energy: -84.352 flat angles C4'-P-C4' energy: -93.232 flat angles P-C4'-P energy: -69.983 tors. eta vs tors. theta energy: -127.903 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1442.201337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.201337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.013128 (E_RNA) where: Base-Base interactions energy: -1028.267 where: short stacking energy: -417.362 Base-Backbone interact. energy: -1.366 local terms energy: -418.380256 where: bonds (distance) C4'-P energy: -74.795 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -100.826 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -112.530 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1431.802523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.567565 (E_RNA) where: Base-Base interactions energy: -1014.698 where: short stacking energy: -418.349 Base-Backbone interact. energy: -2.663 local terms energy: -416.206461 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -89.612 flat angles P-C4'-P energy: -56.553 tors. eta vs tors. theta energy: -124.881 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1327.389552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.389552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.243982 (E_RNA) where: Base-Base interactions energy: -960.414 where: short stacking energy: -368.960 Base-Backbone interact. energy: -0.022 local terms energy: -371.807829 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -94.114 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1316.661676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.661676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.584020 (E_RNA) where: Base-Base interactions energy: -936.376 where: short stacking energy: -380.554 Base-Backbone interact. energy: -2.583 local terms energy: -378.624475 where: bonds (distance) C4'-P energy: -74.622 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -101.403 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1246.588055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.588055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.739554 (E_RNA) where: Base-Base interactions energy: -905.925 where: short stacking energy: -358.248 Base-Backbone interact. energy: -0.367 local terms energy: -342.447785 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -84.240 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -92.378 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1188.130789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.130789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.819844 (E_RNA) where: Base-Base interactions energy: -849.838 where: short stacking energy: -341.250 Base-Backbone interact. energy: -1.211 local terms energy: -343.770752 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -70.585 flat angles C4'-P-C4' energy: -91.479 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -96.153 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1612.894458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.696576 (E_RNA) where: Base-Base interactions energy: -1151.145 where: short stacking energy: -460.822 Base-Backbone interact. energy: -0.663 local terms energy: -461.888955 where: bonds (distance) C4'-P energy: -83.339 bonds (distance) P-C4' energy: -87.613 flat angles C4'-P-C4' energy: -96.640 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -128.097 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1585.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.724602 (E_RNA) where: Base-Base interactions energy: -1127.807 where: short stacking energy: -457.516 Base-Backbone interact. energy: -2.386 local terms energy: -456.531180 where: bonds (distance) C4'-P energy: -87.711 bonds (distance) P-C4' energy: -89.293 flat angles C4'-P-C4' energy: -92.897 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -122.739 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1544.466631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.466631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.161665 (E_RNA) where: Base-Base interactions energy: -1095.889 where: short stacking energy: -442.652 Base-Backbone interact. energy: -1.267 local terms energy: -448.005786 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -88.508 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -133.441 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1523.897551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.897551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.765682 (E_RNA) where: Base-Base interactions energy: -1090.893 where: short stacking energy: -449.384 Base-Backbone interact. energy: 0.727 local terms energy: -434.599791 where: bonds (distance) C4'-P energy: -81.087 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -90.435 flat angles P-C4'-P energy: -63.260 tors. eta vs tors. theta energy: -123.931 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1453.516281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.516281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.254790 (E_RNA) where: Base-Base interactions energy: -1042.014 where: short stacking energy: -412.578 Base-Backbone interact. energy: -1.075 local terms energy: -416.164874 where: bonds (distance) C4'-P energy: -84.989 bonds (distance) P-C4' energy: -83.251 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -115.841 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1433.256029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.256029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.177004 (E_RNA) where: Base-Base interactions energy: -1035.918 where: short stacking energy: -427.890 Base-Backbone interact. energy: -1.428 local terms energy: -401.831150 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -91.385 flat angles P-C4'-P energy: -57.706 tors. eta vs tors. theta energy: -122.540 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1399.116620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.116620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.089996 (E_RNA) where: Base-Base interactions energy: -1005.759 where: short stacking energy: -397.042 Base-Backbone interact. energy: -0.851 local terms energy: -394.479461 where: bonds (distance) C4'-P energy: -69.313 bonds (distance) P-C4' energy: -75.162 flat angles C4'-P-C4' energy: -87.289 flat angles P-C4'-P energy: -52.364 tors. eta vs tors. theta energy: -110.353 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1306.258606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.258606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.847360 (E_RNA) where: Base-Base interactions energy: -941.807 where: short stacking energy: -382.555 Base-Backbone interact. energy: -2.037 local terms energy: -365.002940 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -99.109 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1268.636661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.201526 (E_RNA) where: Base-Base interactions energy: -896.436 where: short stacking energy: -351.726 Base-Backbone interact. energy: 0.256 local terms energy: -376.021599 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -84.095 flat angles P-C4'-P energy: -70.001 tors. eta vs tors. theta energy: -96.823 Dist. restrs. and SS energy: 3.565 (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: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1177.625408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.625408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.330669 (E_RNA) where: Base-Base interactions energy: -848.057 where: short stacking energy: -339.993 Base-Backbone interact. energy: 3.698 local terms energy: -346.971892 where: bonds (distance) C4'-P energy: -73.532 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -95.901 Dist. restrs. and SS energy: 13.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1608.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.473370 (E_RNA) where: Base-Base interactions energy: -1138.010 where: short stacking energy: -467.076 Base-Backbone interact. energy: -2.837 local terms energy: -468.626302 where: bonds (distance) C4'-P energy: -71.126 bonds (distance) P-C4' energy: -93.685 flat angles C4'-P-C4' energy: -102.540 flat angles P-C4'-P energy: -69.770 tors. eta vs tors. theta energy: -131.505 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1561.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.969007 (E_RNA) where: Base-Base interactions energy: -1113.495 where: short stacking energy: -450.191 Base-Backbone interact. energy: -1.234 local terms energy: -448.239514 where: bonds (distance) C4'-P energy: -86.464 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -95.502 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -126.882 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1540.692493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.692493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.766342 (E_RNA) where: Base-Base interactions energy: -1104.715 where: short stacking energy: -444.111 Base-Backbone interact. energy: -2.194 local terms energy: -437.857427 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -84.863 flat angles C4'-P-C4' energy: -95.007 flat angles P-C4'-P energy: -61.163 tors. eta vs tors. theta energy: -125.070 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1523.780875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.780875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.154250 (E_RNA) where: Base-Base interactions energy: -1083.952 where: short stacking energy: -451.465 Base-Backbone interact. energy: -2.227 local terms energy: -440.974881 where: bonds (distance) C4'-P energy: -84.403 bonds (distance) P-C4' energy: -87.771 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -126.133 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1463.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.110362 (E_RNA) where: Base-Base interactions energy: -1040.917 where: short stacking energy: -408.384 Base-Backbone interact. energy: 0.015 local terms energy: -429.208368 where: bonds (distance) C4'-P energy: -84.547 bonds (distance) P-C4' energy: -80.071 flat angles C4'-P-C4' energy: -88.657 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -111.327 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1363.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.546741 (E_RNA) where: Base-Base interactions energy: -978.069 where: short stacking energy: -386.059 Base-Backbone interact. energy: 0.030 local terms energy: -390.508536 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -109.490 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1382.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.155360 (E_RNA) where: Base-Base interactions energy: -993.869 where: short stacking energy: -390.033 Base-Backbone interact. energy: -0.664 local terms energy: -389.623175 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -104.862 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1296.843022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.293599 (E_RNA) where: Base-Base interactions energy: -951.824 where: short stacking energy: -381.240 Base-Backbone interact. energy: 0.386 local terms energy: -346.855584 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -78.471 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 1.451 (S_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: 354 Temperature: 1.300000 Total energy: -1251.263816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.263816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.110167 (E_RNA) where: Base-Base interactions energy: -884.586 where: short stacking energy: -347.251 Base-Backbone interact. energy: 2.296 local terms energy: -374.819381 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -81.153 flat angles C4'-P-C4' energy: -84.751 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -91.255 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1180.048300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.048300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.389236 (E_RNA) where: Base-Base interactions energy: -848.191 where: short stacking energy: -330.710 Base-Backbone interact. energy: 1.168 local terms energy: -347.366272 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 14.341 (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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1624.724983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.724983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.975238 (E_RNA) where: Base-Base interactions energy: -1161.526 where: short stacking energy: -471.964 Base-Backbone interact. energy: -2.422 local terms energy: -462.027155 where: bonds (distance) C4'-P energy: -92.774 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -93.525 flat angles P-C4'-P energy: -56.445 tors. eta vs tors. theta energy: -137.196 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1544.372299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.372299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.876124 (E_RNA) where: Base-Base interactions energy: -1116.517 where: short stacking energy: -449.730 Base-Backbone interact. energy: 1.585 local terms energy: -430.943393 where: bonds (distance) C4'-P energy: -72.648 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -92.349 flat angles P-C4'-P energy: -72.769 tors. eta vs tors. theta energy: -123.217 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1571.867773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.867773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.488031 (E_RNA) where: Base-Base interactions energy: -1126.249 where: short stacking energy: -446.306 Base-Backbone interact. energy: -1.867 local terms energy: -445.371892 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -86.841 flat angles C4'-P-C4' energy: -95.047 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -123.302 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1498.904682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.904682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.189111 (E_RNA) where: Base-Base interactions energy: -1082.792 where: short stacking energy: -440.630 Base-Backbone interact. energy: -1.685 local terms energy: -421.712524 where: bonds (distance) C4'-P energy: -76.905 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -81.474 flat angles P-C4'-P energy: -62.679 tors. eta vs tors. theta energy: -125.129 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1481.821588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.821588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.058570 (E_RNA) where: Base-Base interactions energy: -1073.979 where: short stacking energy: -420.328 Base-Backbone interact. energy: -3.103 local terms energy: -409.976933 where: bonds (distance) C4'-P energy: -77.602 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -87.039 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -123.762 Dist. restrs. and SS energy: 5.237 (S_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: 355 Temperature: 1.150000 Total energy: -1422.172520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.172520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.768944 (E_RNA) where: Base-Base interactions energy: -1026.603 where: short stacking energy: -403.722 Base-Backbone interact. energy: -1.568 local terms energy: -394.597766 where: bonds (distance) C4'-P energy: -86.474 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -79.630 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -110.994 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1358.473631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.473631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.710066 (E_RNA) where: Base-Base interactions energy: -969.735 where: short stacking energy: -385.568 Base-Backbone interact. energy: -1.352 local terms energy: -391.622254 where: bonds (distance) C4'-P energy: -72.030 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -85.961 flat angles P-C4'-P energy: -68.655 tors. eta vs tors. theta energy: -100.373 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1338.958761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.661724 (E_RNA) where: Base-Base interactions energy: -978.066 where: short stacking energy: -376.644 Base-Backbone interact. energy: 1.626 local terms energy: -364.221598 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -85.347 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -110.242 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1262.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.334810 (E_RNA) where: Base-Base interactions energy: -877.664 where: short stacking energy: -346.425 Base-Backbone interact. energy: 0.447 local terms energy: -392.117544 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -84.975 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -55.260 tors. eta vs tors. theta energy: -99.165 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1209.137897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.137897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.435137 (E_RNA) where: Base-Base interactions energy: -857.738 where: short stacking energy: -339.226 Base-Backbone interact. energy: 0.187 local terms energy: -360.884633 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -69.852 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -99.008 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1593.173400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.173400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.462955 (E_RNA) where: Base-Base interactions energy: -1139.102 where: short stacking energy: -466.604 Base-Backbone interact. energy: -0.374 local terms energy: -454.987289 where: bonds (distance) C4'-P energy: -98.225 bonds (distance) P-C4' energy: -79.862 flat angles C4'-P-C4' energy: -99.080 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -121.894 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1578.410706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.710940 (E_RNA) where: Base-Base interactions energy: -1118.293 where: short stacking energy: -461.226 Base-Backbone interact. energy: 0.461 local terms energy: -461.878635 where: bonds (distance) C4'-P energy: -85.373 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -61.046 tors. eta vs tors. theta energy: -131.299 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1550.716294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.716294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.949977 (E_RNA) where: Base-Base interactions energy: -1094.884 where: short stacking energy: -428.767 Base-Backbone interact. energy: -3.707 local terms energy: -455.359444 where: bonds (distance) C4'-P energy: -78.942 bonds (distance) P-C4' energy: -88.673 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -65.254 tors. eta vs tors. theta energy: -129.442 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1529.570956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.570956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.894902 (E_RNA) where: Base-Base interactions energy: -1088.193 where: short stacking energy: -452.465 Base-Backbone interact. energy: -0.296 local terms energy: -447.405019 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -69.462 tors. eta vs tors. theta energy: -128.632 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1457.193509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.193509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.575414 (E_RNA) where: Base-Base interactions energy: -1046.169 where: short stacking energy: -422.972 Base-Backbone interact. energy: -1.534 local terms energy: -418.872692 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -84.669 flat angles C4'-P-C4' energy: -90.851 flat angles P-C4'-P energy: -58.130 tors. eta vs tors. theta energy: -117.596 Dist. restrs. and SS energy: 9.382 (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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1440.193318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.193318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.123105 (E_RNA) where: Base-Base interactions energy: -1023.243 where: short stacking energy: -410.057 Base-Backbone interact. energy: 3.718 local terms energy: -421.597517 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -86.791 flat angles C4'-P-C4' energy: -90.427 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -114.864 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1373.746605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.746605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.356558 (E_RNA) where: Base-Base interactions energy: -967.329 where: short stacking energy: -387.074 Base-Backbone interact. energy: -1.896 local terms energy: -406.131384 where: bonds (distance) C4'-P energy: -76.375 bonds (distance) P-C4' energy: -80.121 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -61.241 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1332.040599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.040599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.845345 (E_RNA) where: Base-Base interactions energy: -955.924 where: short stacking energy: -372.275 Base-Backbone interact. energy: 0.963 local terms energy: -377.884772 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -86.241 flat angles C4'-P-C4' energy: -84.465 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -90.092 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1254.296612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.296612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.615954 (E_RNA) where: Base-Base interactions energy: -911.280 where: short stacking energy: -358.110 Base-Backbone interact. energy: 3.151 local terms energy: -347.486726 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -83.775 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -99.509 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1195.916304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.916304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.006882 (E_RNA) where: Base-Base interactions energy: -843.960 where: short stacking energy: -330.482 Base-Backbone interact. energy: 0.408 local terms energy: -369.454278 where: bonds (distance) C4'-P energy: -77.462 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -85.180 Dist. restrs. and SS energy: 17.091 (S_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: 357 Temperature: 0.900000 Total energy: -1605.611976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.611976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.381380 (E_RNA) where: Base-Base interactions energy: -1150.179 where: short stacking energy: -468.592 Base-Backbone interact. energy: -1.517 local terms energy: -455.685532 where: bonds (distance) C4'-P energy: -86.860 bonds (distance) P-C4' energy: -79.899 flat angles C4'-P-C4' energy: -95.871 flat angles P-C4'-P energy: -68.967 tors. eta vs tors. theta energy: -124.088 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1565.253267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.253267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.926123 (E_RNA) where: Base-Base interactions energy: -1116.143 where: short stacking energy: -456.413 Base-Backbone interact. energy: -1.948 local terms energy: -451.834209 where: bonds (distance) C4'-P energy: -85.459 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -98.397 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -124.599 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1538.136331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.136331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.793610 (E_RNA) where: Base-Base interactions energy: -1080.467 where: short stacking energy: -423.737 Base-Backbone interact. energy: -2.042 local terms energy: -457.284233 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -86.083 flat angles C4'-P-C4' energy: -105.232 flat angles P-C4'-P energy: -73.137 tors. eta vs tors. theta energy: -118.652 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1522.740721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.243285 (E_RNA) where: Base-Base interactions energy: -1089.961 where: short stacking energy: -445.213 Base-Backbone interact. energy: 1.879 local terms energy: -435.161575 where: bonds (distance) C4'-P energy: -80.632 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -100.899 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -126.358 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1431.384620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.384620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.788024 (E_RNA) where: Base-Base interactions energy: -1037.387 where: short stacking energy: -422.447 Base-Backbone interact. energy: -2.169 local terms energy: -399.232029 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -83.193 flat angles P-C4'-P energy: -74.923 tors. eta vs tors. theta energy: -110.887 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1416.872918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.872918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.492579 (E_RNA) where: Base-Base interactions energy: -1011.140 where: short stacking energy: -419.743 Base-Backbone interact. energy: -1.027 local terms energy: -405.325404 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -73.429 flat angles C4'-P-C4' energy: -91.042 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -114.124 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1356.546140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.546140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.117754 (E_RNA) where: Base-Base interactions energy: -973.708 where: short stacking energy: -381.612 Base-Backbone interact. energy: -2.840 local terms energy: -381.570120 where: bonds (distance) C4'-P energy: -77.885 bonds (distance) P-C4' energy: -78.526 flat angles C4'-P-C4' energy: -70.998 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -97.190 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1321.841049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.841049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.657091 (E_RNA) where: Base-Base interactions energy: -965.941 where: short stacking energy: -407.488 Base-Backbone interact. energy: -0.354 local terms energy: -359.361605 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -111.622 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1235.897312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.897312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.675207 (E_RNA) where: Base-Base interactions energy: -868.812 where: short stacking energy: -339.104 Base-Backbone interact. energy: 0.015 local terms energy: -370.878502 where: bonds (distance) C4'-P energy: -77.418 bonds (distance) P-C4' energy: -75.548 flat angles C4'-P-C4' energy: -80.485 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -82.581 Dist. restrs. and SS energy: 3.778 (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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1206.142862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.142862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.188288 (E_RNA) where: Base-Base interactions energy: -871.481 where: short stacking energy: -337.397 Base-Backbone interact. energy: -1.253 local terms energy: -339.453538 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -82.747 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1614.115905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.115905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.028619 (E_RNA) where: Base-Base interactions energy: -1163.060 where: short stacking energy: -471.740 Base-Backbone interact. energy: -2.086 local terms energy: -449.881919 where: bonds (distance) C4'-P energy: -79.425 bonds (distance) P-C4' energy: -81.553 flat angles C4'-P-C4' energy: -99.094 flat angles P-C4'-P energy: -61.763 tors. eta vs tors. theta energy: -128.047 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1577.546644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.546644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.341789 (E_RNA) where: Base-Base interactions energy: -1132.217 where: short stacking energy: -461.108 Base-Backbone interact. energy: -0.677 local terms energy: -445.448421 where: bonds (distance) C4'-P energy: -85.391 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -94.090 flat angles P-C4'-P energy: -64.773 tors. eta vs tors. theta energy: -131.375 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1577.776703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.776703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.805357 (E_RNA) where: Base-Base interactions energy: -1133.777 where: short stacking energy: -463.736 Base-Backbone interact. energy: -1.565 local terms energy: -443.463114 where: bonds (distance) C4'-P energy: -83.247 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -91.003 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -130.746 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1517.151359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.151359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.844158 (E_RNA) where: Base-Base interactions energy: -1071.674 where: short stacking energy: -429.081 Base-Backbone interact. energy: 1.761 local terms energy: -447.930869 where: bonds (distance) C4'-P energy: -87.432 bonds (distance) P-C4' energy: -82.498 flat angles C4'-P-C4' energy: -92.205 flat angles P-C4'-P energy: -64.193 tors. eta vs tors. theta energy: -121.603 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1443.755825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.755825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.256868 (E_RNA) where: Base-Base interactions energy: -1038.101 where: short stacking energy: -415.916 Base-Backbone interact. energy: -0.618 local terms energy: -408.538515 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -95.044 flat angles P-C4'-P energy: -60.510 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1394.035158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.035158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.288358 (E_RNA) where: Base-Base interactions energy: -1007.665 where: short stacking energy: -408.908 Base-Backbone interact. energy: -2.792 local terms energy: -386.830963 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -81.017 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -112.882 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1373.791542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.791542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.281420 (E_RNA) where: Base-Base interactions energy: -979.789 where: short stacking energy: -381.501 Base-Backbone interact. energy: 0.430 local terms energy: -402.921950 where: bonds (distance) C4'-P energy: -83.743 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -109.018 Dist. restrs. and SS energy: 8.490 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1309.766340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.766340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.040628 (E_RNA) where: Base-Base interactions energy: -935.734 where: short stacking energy: -391.664 Base-Backbone interact. energy: 1.991 local terms energy: -378.296763 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -105.635 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1253.595391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.595391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.693369 (E_RNA) where: Base-Base interactions energy: -906.291 where: short stacking energy: -343.181 Base-Backbone interact. energy: 1.545 local terms energy: -356.946632 where: bonds (distance) C4'-P energy: -72.031 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -84.244 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -85.331 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1208.740584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.740584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.413719 (E_RNA) where: Base-Base interactions energy: -879.348 where: short stacking energy: -336.679 Base-Backbone interact. energy: -1.295 local terms energy: -336.770682 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -98.726 Dist. restrs. and SS energy: 8.673 (S_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: 359 Temperature: 0.900000 Total energy: -1595.826635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.826635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.889214 (E_RNA) where: Base-Base interactions energy: -1142.087 where: short stacking energy: -469.411 Base-Backbone interact. energy: -1.825 local terms energy: -453.977584 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -88.664 flat angles C4'-P-C4' energy: -97.921 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -129.506 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1588.223256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.223256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.405129 (E_RNA) where: Base-Base interactions energy: -1140.517 where: short stacking energy: -457.830 Base-Backbone interact. energy: -1.780 local terms energy: -448.107803 where: bonds (distance) C4'-P energy: -71.306 bonds (distance) P-C4' energy: -89.482 flat angles C4'-P-C4' energy: -96.768 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -129.606 Dist. restrs. and SS energy: 2.182 (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: 359 Temperature: 1.000000 Total energy: -1536.793377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.793377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.434974 (E_RNA) where: Base-Base interactions energy: -1094.723 where: short stacking energy: -448.380 Base-Backbone interact. energy: -0.340 local terms energy: -442.372048 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -99.157 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -127.477 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1490.923178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.923178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.858708 (E_RNA) where: Base-Base interactions energy: -1071.823 where: short stacking energy: -411.386 Base-Backbone interact. energy: -0.013 local terms energy: -420.023590 where: bonds (distance) C4'-P energy: -78.970 bonds (distance) P-C4' energy: -72.082 flat angles C4'-P-C4' energy: -90.990 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -111.301 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1425.938223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.938223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.353943 (E_RNA) where: Base-Base interactions energy: -1024.846 where: short stacking energy: -409.874 Base-Backbone interact. energy: -1.794 local terms energy: -406.714288 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -77.339 flat angles C4'-P-C4' energy: -88.731 flat angles P-C4'-P energy: -66.767 tors. eta vs tors. theta energy: -106.010 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1406.677543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.677543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.675440 (E_RNA) where: Base-Base interactions energy: -1036.001 where: short stacking energy: -415.132 Base-Backbone interact. energy: 2.382 local terms energy: -374.056330 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -77.533 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -110.313 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: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1385.540684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.540684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.938099 (E_RNA) where: Base-Base interactions energy: -981.627 where: short stacking energy: -404.262 Base-Backbone interact. energy: -3.029 local terms energy: -403.282230 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -88.925 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -110.570 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1278.144156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.144156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.647393 (E_RNA) where: Base-Base interactions energy: -918.283 where: short stacking energy: -367.166 Base-Backbone interact. energy: -0.809 local terms energy: -363.554674 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -105.098 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1291.957632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.957632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.517727 (E_RNA) where: Base-Base interactions energy: -942.178 where: short stacking energy: -392.750 Base-Backbone interact. energy: -2.055 local terms energy: -358.284390 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -82.220 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1214.437023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.437023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.563280 (E_RNA) where: Base-Base interactions energy: -887.517 where: short stacking energy: -346.051 Base-Backbone interact. energy: -1.055 local terms energy: -335.991210 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -81.309 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -93.723 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1604.663110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.663110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.160672 (E_RNA) where: Base-Base interactions energy: -1148.907 where: short stacking energy: -468.115 Base-Backbone interact. energy: 1.804 local terms energy: -459.057108 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -79.827 flat angles C4'-P-C4' energy: -95.505 flat angles P-C4'-P energy: -67.181 tors. eta vs tors. theta energy: -130.102 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1577.755672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.755672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.769095 (E_RNA) where: Base-Base interactions energy: -1130.319 where: short stacking energy: -461.645 Base-Backbone interact. energy: -3.603 local terms energy: -444.846704 where: bonds (distance) C4'-P energy: -79.798 bonds (distance) P-C4' energy: -83.287 flat angles C4'-P-C4' energy: -92.575 flat angles P-C4'-P energy: -61.742 tors. eta vs tors. theta energy: -127.446 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1546.471741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.471741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.325320 (E_RNA) where: Base-Base interactions energy: -1096.187 where: short stacking energy: -443.733 Base-Backbone interact. energy: -2.520 local terms energy: -448.618769 where: bonds (distance) C4'-P energy: -75.146 bonds (distance) P-C4' energy: -88.878 flat angles C4'-P-C4' energy: -96.823 flat angles P-C4'-P energy: -66.508 tors. eta vs tors. theta energy: -121.263 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1518.586225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.586225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.208821 (E_RNA) where: Base-Base interactions energy: -1092.201 where: short stacking energy: -442.352 Base-Backbone interact. energy: 1.432 local terms energy: -429.440249 where: bonds (distance) C4'-P energy: -76.579 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -120.422 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1454.403926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.403926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.440595 (E_RNA) where: Base-Base interactions energy: -1054.735 where: short stacking energy: -429.600 Base-Backbone interact. energy: -2.917 local terms energy: -399.788361 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -114.441 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1408.998345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.998345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.918922 (E_RNA) where: Base-Base interactions energy: -980.300 where: short stacking energy: -412.950 Base-Backbone interact. energy: -1.780 local terms energy: -430.839106 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -72.343 flat angles C4'-P-C4' energy: -96.588 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -117.387 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1369.694917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.694917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.727896 (E_RNA) where: Base-Base interactions energy: -1005.498 where: short stacking energy: -394.202 Base-Backbone interact. energy: -0.787 local terms energy: -370.442932 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -79.539 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -108.180 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1330.554692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.554692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.613623 (E_RNA) where: Base-Base interactions energy: -947.260 where: short stacking energy: -394.809 Base-Backbone interact. energy: -2.556 local terms energy: -381.798137 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -80.114 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -107.326 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1264.769914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.769914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.375417 (E_RNA) where: Base-Base interactions energy: -896.005 where: short stacking energy: -352.212 Base-Backbone interact. energy: 10.098 local terms energy: -381.468423 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -80.597 flat angles P-C4'-P energy: -68.162 tors. eta vs tors. theta energy: -92.560 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1162.360941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.360941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.323962 (E_RNA) where: Base-Base interactions energy: -868.895 where: short stacking energy: -339.797 Base-Backbone interact. energy: -0.858 local terms energy: -309.570625 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: 16.963 (S_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: 361 Temperature: 0.900000 Total energy: -1606.075603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.075603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.265106 (E_RNA) where: Base-Base interactions energy: -1115.195 where: short stacking energy: -465.758 Base-Backbone interact. energy: 0.161 local terms energy: -492.231332 where: bonds (distance) C4'-P energy: -89.386 bonds (distance) P-C4' energy: -91.338 flat angles C4'-P-C4' energy: -103.586 flat angles P-C4'-P energy: -75.652 tors. eta vs tors. theta energy: -132.270 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1580.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.997162 (E_RNA) where: Base-Base interactions energy: -1121.999 where: short stacking energy: -438.928 Base-Backbone interact. energy: -3.482 local terms energy: -456.515635 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -82.117 flat angles C4'-P-C4' energy: -98.052 flat angles P-C4'-P energy: -68.865 tors. eta vs tors. theta energy: -129.666 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1556.321424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.321424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.167612 (E_RNA) where: Base-Base interactions energy: -1111.054 where: short stacking energy: -457.439 Base-Backbone interact. energy: 0.209 local terms energy: -447.321835 where: bonds (distance) C4'-P energy: -82.192 bonds (distance) P-C4' energy: -79.403 flat angles C4'-P-C4' energy: -97.010 flat angles P-C4'-P energy: -71.447 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: 1.846 (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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1535.456340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.456340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.538529 (E_RNA) where: Base-Base interactions energy: -1080.637 where: short stacking energy: -436.741 Base-Backbone interact. energy: -2.501 local terms energy: -453.400451 where: bonds (distance) C4'-P energy: -86.134 bonds (distance) P-C4' energy: -78.190 flat angles C4'-P-C4' energy: -92.944 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -132.040 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1412.879753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.879753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.117291 (E_RNA) where: Base-Base interactions energy: -1006.760 where: short stacking energy: -387.412 Base-Backbone interact. energy: -0.449 local terms energy: -415.908101 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -88.845 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -102.908 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1448.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.561269 (E_RNA) where: Base-Base interactions energy: -1039.349 where: short stacking energy: -417.016 Base-Backbone interact. energy: -1.284 local terms energy: -410.927986 where: bonds (distance) C4'-P energy: -75.270 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -94.955 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -117.288 Dist. restrs. and SS energy: 2.918 (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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1347.796785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.796785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.354717 (E_RNA) where: Base-Base interactions energy: -971.562 where: short stacking energy: -392.542 Base-Backbone interact. energy: 2.948 local terms energy: -380.740658 where: bonds (distance) C4'-P energy: -66.608 bonds (distance) P-C4' energy: -78.055 flat angles C4'-P-C4' energy: -88.364 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -98.452 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1320.051713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.060037 (E_RNA) where: Base-Base interactions energy: -948.640 where: short stacking energy: -383.800 Base-Backbone interact. energy: -3.564 local terms energy: -369.855686 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -98.776 Dist. restrs. and SS energy: 2.008 (S_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: 361 Temperature: 1.300000 Total energy: -1294.896989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.896989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.871932 (E_RNA) where: Base-Base interactions energy: -915.950 where: short stacking energy: -366.062 Base-Backbone interact. energy: -0.973 local terms energy: -380.948674 where: bonds (distance) C4'-P energy: -79.767 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -82.593 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -99.403 Dist. restrs. and SS energy: 2.975 (S_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: 361 Temperature: 1.350000 Total energy: -1206.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.836440 (E_RNA) where: Base-Base interactions energy: -871.272 where: short stacking energy: -344.481 Base-Backbone interact. energy: -3.008 local terms energy: -341.556117 where: bonds (distance) C4'-P energy: -76.912 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -87.144 Dist. restrs. and SS energy: 9.481 (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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1598.563880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.563880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.508247 (E_RNA) where: Base-Base interactions energy: -1127.795 where: short stacking energy: -448.033 Base-Backbone interact. energy: -1.540 local terms energy: -471.173993 where: bonds (distance) C4'-P energy: -83.138 bonds (distance) P-C4' energy: -91.131 flat angles C4'-P-C4' energy: -96.714 flat angles P-C4'-P energy: -70.209 tors. eta vs tors. theta energy: -129.982 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1581.569679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.569679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.065113 (E_RNA) where: Base-Base interactions energy: -1133.617 where: short stacking energy: -455.856 Base-Backbone interact. energy: -1.650 local terms energy: -446.798763 where: bonds (distance) C4'-P energy: -79.074 bonds (distance) P-C4' energy: -85.548 flat angles C4'-P-C4' energy: -88.507 flat angles P-C4'-P energy: -61.450 tors. eta vs tors. theta energy: -132.220 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1576.166194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.166194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.150200 (E_RNA) where: Base-Base interactions energy: -1115.136 where: short stacking energy: -471.933 Base-Backbone interact. energy: -0.480 local terms energy: -461.534777 where: bonds (distance) C4'-P energy: -76.804 bonds (distance) P-C4' energy: -96.694 flat angles C4'-P-C4' energy: -91.983 flat angles P-C4'-P energy: -64.785 tors. eta vs tors. theta energy: -131.269 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1535.786486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.786486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.204553 (E_RNA) where: Base-Base interactions energy: -1115.881 where: short stacking energy: -460.202 Base-Backbone interact. energy: -0.259 local terms energy: -421.065017 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -126.937 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1436.100260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.100260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.794678 (E_RNA) where: Base-Base interactions energy: -1033.495 where: short stacking energy: -411.799 Base-Backbone interact. energy: -2.519 local terms energy: -405.780437 where: bonds (distance) C4'-P energy: -79.851 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -94.113 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -105.092 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1419.690380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.690380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.627060 (E_RNA) where: Base-Base interactions energy: -999.755 where: short stacking energy: -420.518 Base-Backbone interact. energy: 0.591 local terms energy: -421.463070 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -91.220 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -119.520 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1330.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.066830 (E_RNA) where: Base-Base interactions energy: -966.130 where: short stacking energy: -382.787 Base-Backbone interact. energy: -0.053 local terms energy: -369.883764 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -84.975 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -96.194 Dist. restrs. and SS energy: 6.007 (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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1303.158045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.192626 (E_RNA) where: Base-Base interactions energy: -936.277 where: short stacking energy: -381.043 Base-Backbone interact. energy: -3.764 local terms energy: -369.151450 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -64.788 tors. eta vs tors. theta energy: -110.982 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1241.241011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.241011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.319363 (E_RNA) where: Base-Base interactions energy: -889.992 where: short stacking energy: -342.831 Base-Backbone interact. energy: 0.151 local terms energy: -359.479260 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -81.434 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -88.636 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1259.448885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.448885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.473821 (E_RNA) where: Base-Base interactions energy: -903.583 where: short stacking energy: -356.020 Base-Backbone interact. energy: -1.599 local terms energy: -357.292309 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -94.113 Dist. restrs. and SS energy: 3.025 (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: 363 Temperature: 0.900000 Total energy: -1600.196345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.196345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.776314 (E_RNA) where: Base-Base interactions energy: -1139.019 where: short stacking energy: -458.230 Base-Backbone interact. energy: 0.671 local terms energy: -462.428818 where: bonds (distance) C4'-P energy: -85.350 bonds (distance) P-C4' energy: -85.127 flat angles C4'-P-C4' energy: -104.267 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -127.809 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1595.707675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.707675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.498839 (E_RNA) where: Base-Base interactions energy: -1138.967 where: short stacking energy: -473.496 Base-Backbone interact. energy: -1.701 local terms energy: -455.830978 where: bonds (distance) C4'-P energy: -78.168 bonds (distance) P-C4' energy: -82.977 flat angles C4'-P-C4' energy: -101.057 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -131.982 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1546.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.107383 (E_RNA) where: Base-Base interactions energy: -1123.159 where: short stacking energy: -440.768 Base-Backbone interact. energy: -0.621 local terms energy: -424.326609 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -92.913 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -123.555 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1531.502189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.502189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.791328 (E_RNA) where: Base-Base interactions energy: -1095.094 where: short stacking energy: -456.262 Base-Backbone interact. energy: -0.531 local terms energy: -437.165908 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -84.515 flat angles C4'-P-C4' energy: -93.919 flat angles P-C4'-P energy: -63.385 tors. eta vs tors. theta energy: -131.172 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1435.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.886837 (E_RNA) where: Base-Base interactions energy: -1017.560 where: short stacking energy: -405.617 Base-Backbone interact. energy: -0.643 local terms energy: -422.683646 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -74.722 flat angles C4'-P-C4' energy: -90.036 flat angles P-C4'-P energy: -69.046 tors. eta vs tors. theta energy: -110.454 Dist. restrs. and SS energy: 5.029 (S_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: 363 Temperature: 1.150000 Total energy: -1375.907538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.907538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.201519 (E_RNA) where: Base-Base interactions energy: -969.925 where: short stacking energy: -409.921 Base-Backbone interact. energy: -0.166 local terms energy: -409.110986 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -108.866 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1327.516726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.516726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.647764 (E_RNA) where: Base-Base interactions energy: -947.927 where: short stacking energy: -391.057 Base-Backbone interact. energy: -4.198 local terms energy: -376.522688 where: bonds (distance) C4'-P energy: -66.147 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -81.971 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -94.721 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1306.298735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.298735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.017758 (E_RNA) where: Base-Base interactions energy: -949.194 where: short stacking energy: -380.955 Base-Backbone interact. energy: -0.417 local terms energy: -358.406536 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -101.066 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1245.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.316522 (E_RNA) where: Base-Base interactions energy: -889.531 where: short stacking energy: -344.778 Base-Backbone interact. energy: -2.353 local terms energy: -358.432724 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -90.703 Dist. restrs. and SS energy: 5.012 (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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1242.166923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.166923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.068176 (E_RNA) where: Base-Base interactions energy: -895.846 where: short stacking energy: -363.123 Base-Backbone interact. energy: -0.737 local terms energy: -349.484765 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -104.353 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1626.578693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.578693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.400818 (E_RNA) where: Base-Base interactions energy: -1180.516 where: short stacking energy: -466.668 Base-Backbone interact. energy: 0.692 local terms energy: -447.576351 where: bonds (distance) C4'-P energy: -77.662 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -103.053 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -127.031 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: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1573.229437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.229437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.957513 (E_RNA) where: Base-Base interactions energy: -1118.840 where: short stacking energy: -452.489 Base-Backbone interact. energy: -2.322 local terms energy: -453.795403 where: bonds (distance) C4'-P energy: -72.140 bonds (distance) P-C4' energy: -91.330 flat angles C4'-P-C4' energy: -99.130 flat angles P-C4'-P energy: -68.192 tors. eta vs tors. theta energy: -123.004 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1545.580510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.580510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.440832 (E_RNA) where: Base-Base interactions energy: -1116.782 where: short stacking energy: -440.739 Base-Backbone interact. energy: -0.080 local terms energy: -429.578384 where: bonds (distance) C4'-P energy: -80.072 bonds (distance) P-C4' energy: -71.489 flat angles C4'-P-C4' energy: -97.033 flat angles P-C4'-P energy: -65.581 tors. eta vs tors. theta energy: -115.403 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1509.729625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.729625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.830769 (E_RNA) where: Base-Base interactions energy: -1083.140 where: short stacking energy: -438.704 Base-Backbone interact. energy: -1.638 local terms energy: -426.053114 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -77.557 flat angles C4'-P-C4' energy: -94.922 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -124.833 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1453.703018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.703018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.628991 (E_RNA) where: Base-Base interactions energy: -1050.476 where: short stacking energy: -421.915 Base-Backbone interact. energy: -0.295 local terms energy: -406.858294 where: bonds (distance) C4'-P energy: -77.395 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -80.438 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -112.247 Dist. restrs. and SS energy: 3.926 (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: 364 Temperature: 1.150000 Total energy: -1416.286488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.286488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.752300 (E_RNA) where: Base-Base interactions energy: -1001.806 where: short stacking energy: -396.503 Base-Backbone interact. energy: -4.590 local terms energy: -411.356219 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -85.012 flat angles C4'-P-C4' energy: -80.804 flat angles P-C4'-P energy: -60.391 tors. eta vs tors. theta energy: -107.326 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1385.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.672268 (E_RNA) where: Base-Base interactions energy: -1010.778 where: short stacking energy: -400.123 Base-Backbone interact. energy: 4.029 local terms energy: -380.923139 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -112.781 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1307.270199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.270199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.864540 (E_RNA) where: Base-Base interactions energy: -942.955 where: short stacking energy: -379.779 Base-Backbone interact. energy: -1.538 local terms energy: -372.371695 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -86.251 flat angles P-C4'-P energy: -62.907 tors. eta vs tors. theta energy: -99.173 Dist. restrs. and SS energy: 9.594 (S_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: 364 Temperature: 1.300000 Total energy: -1233.808083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.808083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.793157 (E_RNA) where: Base-Base interactions energy: -890.299 where: short stacking energy: -357.346 Base-Backbone interact. energy: -1.069 local terms energy: -355.424738 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -101.868 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1241.587416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.587416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.935752 (E_RNA) where: Base-Base interactions energy: -890.468 where: short stacking energy: -351.501 Base-Backbone interact. energy: 4.378 local terms energy: -358.845612 where: bonds (distance) C4'-P energy: -71.733 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -86.444 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1614.869232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.869232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.776703 (E_RNA) where: Base-Base interactions energy: -1166.341 where: short stacking energy: -465.422 Base-Backbone interact. energy: -2.151 local terms energy: -447.284744 where: bonds (distance) C4'-P energy: -67.611 bonds (distance) P-C4' energy: -94.540 flat angles C4'-P-C4' energy: -96.252 flat angles P-C4'-P energy: -65.729 tors. eta vs tors. theta energy: -123.152 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1571.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.878618 (E_RNA) where: Base-Base interactions energy: -1125.190 where: short stacking energy: -443.424 Base-Backbone interact. energy: -0.412 local terms energy: -447.276297 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -91.496 flat angles C4'-P-C4' energy: -97.467 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -123.167 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1536.872741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.872741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.196228 (E_RNA) where: Base-Base interactions energy: -1081.269 where: short stacking energy: -446.796 Base-Backbone interact. energy: 0.238 local terms energy: -461.165593 where: bonds (distance) C4'-P energy: -84.213 bonds (distance) P-C4' energy: -83.809 flat angles C4'-P-C4' energy: -103.833 flat angles P-C4'-P energy: -66.579 tors. eta vs tors. theta energy: -122.731 Dist. restrs. and SS energy: 5.323 (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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1491.689657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.689657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.226010 (E_RNA) where: Base-Base interactions energy: -1069.066 where: short stacking energy: -430.310 Base-Backbone interact. energy: 2.157 local terms energy: -426.317474 where: bonds (distance) C4'-P energy: -80.093 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -90.718 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -113.199 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1426.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.740218 (E_RNA) where: Base-Base interactions energy: -1039.815 where: short stacking energy: -422.101 Base-Backbone interact. energy: -1.028 local terms energy: -389.897802 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -81.782 flat angles P-C4'-P energy: -56.620 tors. eta vs tors. theta energy: -103.546 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1401.554193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.421928 (E_RNA) where: Base-Base interactions energy: -992.909 where: short stacking energy: -389.420 Base-Backbone interact. energy: 1.360 local terms energy: -410.872674 where: bonds (distance) C4'-P energy: -74.142 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -87.442 flat angles P-C4'-P energy: -61.353 tors. eta vs tors. theta energy: -109.211 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1369.266546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.266546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.277273 (E_RNA) where: Base-Base interactions energy: -980.367 where: short stacking energy: -403.133 Base-Backbone interact. energy: -1.938 local terms energy: -388.972164 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -83.597 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -105.404 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1295.641000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.641000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.297375 (E_RNA) where: Base-Base interactions energy: -918.204 where: short stacking energy: -372.300 Base-Backbone interact. energy: -3.955 local terms energy: -383.138767 where: bonds (distance) C4'-P energy: -64.319 bonds (distance) P-C4' energy: -72.189 flat angles C4'-P-C4' energy: -86.687 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -104.295 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1299.682680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.682680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.682719 (E_RNA) where: Base-Base interactions energy: -927.362 where: short stacking energy: -371.167 Base-Backbone interact. energy: -0.939 local terms energy: -374.381365 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -103.941 Dist. restrs. and SS energy: 3.000 (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: 365 Temperature: 1.350000 Total energy: -1250.567492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.567492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.774886 (E_RNA) where: Base-Base interactions energy: -902.920 where: short stacking energy: -362.141 Base-Backbone interact. energy: -2.483 local terms energy: -350.371693 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -72.291 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -101.366 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1613.692787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.902033 (E_RNA) where: Base-Base interactions energy: -1161.666 where: short stacking energy: -467.695 Base-Backbone interact. energy: -2.611 local terms energy: -450.625802 where: bonds (distance) C4'-P energy: -78.065 bonds (distance) P-C4' energy: -85.737 flat angles C4'-P-C4' energy: -96.045 flat angles P-C4'-P energy: -63.171 tors. eta vs tors. theta energy: -127.608 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1585.373536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.373536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.432902 (E_RNA) where: Base-Base interactions energy: -1119.378 where: short stacking energy: -442.332 Base-Backbone interact. energy: -2.475 local terms energy: -464.580202 where: bonds (distance) C4'-P energy: -95.589 bonds (distance) P-C4' energy: -84.937 flat angles C4'-P-C4' energy: -97.638 flat angles P-C4'-P energy: -71.374 tors. eta vs tors. theta energy: -115.042 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1516.398258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.398258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.320938 (E_RNA) where: Base-Base interactions energy: -1078.338 where: short stacking energy: -445.910 Base-Backbone interact. energy: -2.461 local terms energy: -439.521401 where: bonds (distance) C4'-P energy: -72.467 bonds (distance) P-C4' energy: -83.775 flat angles C4'-P-C4' energy: -95.138 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -127.220 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1511.755277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.755277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.141023 (E_RNA) where: Base-Base interactions energy: -1074.300 where: short stacking energy: -430.980 Base-Backbone interact. energy: -1.349 local terms energy: -437.491901 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -84.895 flat angles C4'-P-C4' energy: -93.095 flat angles P-C4'-P energy: -71.381 tors. eta vs tors. theta energy: -114.858 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1439.147456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.147456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.153807 (E_RNA) where: Base-Base interactions energy: -1032.247 where: short stacking energy: -402.647 Base-Backbone interact. energy: -2.793 local terms energy: -409.113917 where: bonds (distance) C4'-P energy: -73.745 bonds (distance) P-C4' energy: -85.638 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -105.265 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1389.622825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.622825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.526132 (E_RNA) where: Base-Base interactions energy: -994.948 where: short stacking energy: -417.174 Base-Backbone interact. energy: -1.990 local terms energy: -396.587768 where: bonds (distance) C4'-P energy: -85.253 bonds (distance) P-C4' energy: -77.663 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -111.175 Dist. restrs. and SS energy: 3.903 (S_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: 366 Temperature: 1.200000 Total energy: -1354.178135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.178135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.559382 (E_RNA) where: Base-Base interactions energy: -966.630 where: short stacking energy: -372.582 Base-Backbone interact. energy: 0.288 local terms energy: -389.216973 where: bonds (distance) C4'-P energy: -67.593 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -90.899 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -105.475 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1303.650887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.650887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.228763 (E_RNA) where: Base-Base interactions energy: -928.054 where: short stacking energy: -365.439 Base-Backbone interact. energy: -3.783 local terms energy: -376.391709 where: bonds (distance) C4'-P energy: -74.041 bonds (distance) P-C4' energy: -84.794 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1291.593799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.593799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.192199 (E_RNA) where: Base-Base interactions energy: -940.437 where: short stacking energy: -364.602 Base-Backbone interact. energy: 1.843 local terms energy: -354.598502 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -93.906 Dist. restrs. and SS energy: 1.598 (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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1238.255675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.255675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.765591 (E_RNA) where: Base-Base interactions energy: -911.531 where: short stacking energy: -378.369 Base-Backbone interact. energy: -2.886 local terms energy: -327.347866 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1617.792157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.792157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.820677 (E_RNA) where: Base-Base interactions energy: -1139.870 where: short stacking energy: -471.081 Base-Backbone interact. energy: -0.476 local terms energy: -478.475145 where: bonds (distance) C4'-P energy: -86.078 bonds (distance) P-C4' energy: -90.441 flat angles C4'-P-C4' energy: -98.459 flat angles P-C4'-P energy: -72.594 tors. eta vs tors. theta energy: -130.903 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1586.315777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.315777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.781301 (E_RNA) where: Base-Base interactions energy: -1141.064 where: short stacking energy: -452.666 Base-Backbone interact. energy: -1.832 local terms energy: -444.885966 where: bonds (distance) C4'-P energy: -66.778 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -98.958 flat angles P-C4'-P energy: -62.543 tors. eta vs tors. theta energy: -132.015 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1530.066852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.066852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.623677 (E_RNA) where: Base-Base interactions energy: -1088.569 where: short stacking energy: -425.082 Base-Backbone interact. energy: -1.981 local terms energy: -444.073540 where: bonds (distance) C4'-P energy: -78.547 bonds (distance) P-C4' energy: -82.408 flat angles C4'-P-C4' energy: -89.850 flat angles P-C4'-P energy: -69.961 tors. eta vs tors. theta energy: -123.307 Dist. restrs. and SS energy: 4.557 (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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1507.647579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.647579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.378309 (E_RNA) where: Base-Base interactions energy: -1078.546 where: short stacking energy: -443.589 Base-Backbone interact. energy: -0.487 local terms energy: -432.345120 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -87.714 flat angles C4'-P-C4' energy: -91.701 flat angles P-C4'-P energy: -62.743 tors. eta vs tors. theta energy: -121.186 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1450.865594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.865594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.091982 (E_RNA) where: Base-Base interactions energy: -1045.031 where: short stacking energy: -409.992 Base-Backbone interact. energy: -1.459 local terms energy: -406.602331 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -89.952 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1417.637170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.637170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.389888 (E_RNA) where: Base-Base interactions energy: -1012.346 where: short stacking energy: -410.469 Base-Backbone interact. energy: 0.169 local terms energy: -407.213066 where: bonds (distance) C4'-P energy: -73.388 bonds (distance) P-C4' energy: -84.225 flat angles C4'-P-C4' energy: -90.178 flat angles P-C4'-P energy: -50.243 tors. eta vs tors. theta energy: -109.179 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1368.360926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.360926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.511233 (E_RNA) where: Base-Base interactions energy: -989.349 where: short stacking energy: -406.537 Base-Backbone interact. energy: -3.528 local terms energy: -377.634148 where: bonds (distance) C4'-P energy: -61.585 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -75.202 flat angles P-C4'-P energy: -59.170 tors. eta vs tors. theta energy: -115.749 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1344.472216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.472216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.825833 (E_RNA) where: Base-Base interactions energy: -980.689 where: short stacking energy: -387.367 Base-Backbone interact. energy: 2.517 local terms energy: -375.654468 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -82.608 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -108.823 Dist. restrs. and SS energy: 9.354 (S_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: 367 Temperature: 1.300000 Total energy: -1292.954194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.954194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.964869 (E_RNA) where: Base-Base interactions energy: -927.818 where: short stacking energy: -381.035 Base-Backbone interact. energy: 3.489 local terms energy: -375.635750 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -89.464 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -104.103 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1215.635261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.635261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.063165 (E_RNA) where: Base-Base interactions energy: -895.856 where: short stacking energy: -342.132 Base-Backbone interact. energy: -2.152 local terms energy: -328.055716 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1607.754488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.754488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.938432 (E_RNA) where: Base-Base interactions energy: -1157.858 where: short stacking energy: -473.781 Base-Backbone interact. energy: -1.019 local terms energy: -450.061121 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -98.631 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -132.958 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1588.029862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.029862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.341073 (E_RNA) where: Base-Base interactions energy: -1152.842 where: short stacking energy: -460.898 Base-Backbone interact. energy: -1.958 local terms energy: -433.540784 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -80.290 flat angles C4'-P-C4' energy: -101.379 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -127.471 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1562.655832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.655832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.551066 (E_RNA) where: Base-Base interactions energy: -1113.829 where: short stacking energy: -444.038 Base-Backbone interact. energy: -3.427 local terms energy: -447.294507 where: bonds (distance) C4'-P energy: -77.058 bonds (distance) P-C4' energy: -86.019 flat angles C4'-P-C4' energy: -95.823 flat angles P-C4'-P energy: -64.986 tors. eta vs tors. theta energy: -123.409 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1505.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.552576 (E_RNA) where: Base-Base interactions energy: -1081.735 where: short stacking energy: -453.105 Base-Backbone interact. energy: -2.229 local terms energy: -425.588891 where: bonds (distance) C4'-P energy: -81.043 bonds (distance) P-C4' energy: -77.618 flat angles C4'-P-C4' energy: -87.051 flat angles P-C4'-P energy: -59.696 tors. eta vs tors. theta energy: -120.180 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1435.672747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.672747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.261142 (E_RNA) where: Base-Base interactions energy: -1015.510 where: short stacking energy: -428.600 Base-Backbone interact. energy: -1.297 local terms energy: -427.454199 where: bonds (distance) C4'-P energy: -85.723 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -55.849 tors. eta vs tors. theta energy: -108.755 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1404.713602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.713602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.800426 (E_RNA) where: Base-Base interactions energy: -992.960 where: short stacking energy: -413.746 Base-Backbone interact. energy: -1.170 local terms energy: -412.670321 where: bonds (distance) C4'-P energy: -76.794 bonds (distance) P-C4' energy: -73.134 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -62.769 tors. eta vs tors. theta energy: -113.586 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1389.604325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.604325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.582077 (E_RNA) where: Base-Base interactions energy: -1008.380 where: short stacking energy: -413.728 Base-Backbone interact. energy: -2.357 local terms energy: -383.844787 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -112.306 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1325.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.091440 (E_RNA) where: Base-Base interactions energy: -935.231 where: short stacking energy: -362.846 Base-Backbone interact. energy: -3.311 local terms energy: -388.549169 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -107.942 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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1264.622026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.622026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.848577 (E_RNA) where: Base-Base interactions energy: -917.387 where: short stacking energy: -369.614 Base-Backbone interact. energy: -0.364 local terms energy: -356.097175 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -98.862 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1198.104378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.104378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.560369 (E_RNA) where: Base-Base interactions energy: -869.201 where: short stacking energy: -341.331 Base-Backbone interact. energy: 1.205 local terms energy: -334.563492 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -86.667 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1597.052739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.052739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.695308 (E_RNA) where: Base-Base interactions energy: -1132.023 where: short stacking energy: -462.847 Base-Backbone interact. energy: -0.045 local terms energy: -467.627711 where: bonds (distance) C4'-P energy: -84.732 bonds (distance) P-C4' energy: -85.370 flat angles C4'-P-C4' energy: -101.326 flat angles P-C4'-P energy: -70.061 tors. eta vs tors. theta energy: -126.138 Dist. restrs. and SS energy: 2.643 (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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1578.805344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.805344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.655725 (E_RNA) where: Base-Base interactions energy: -1125.488 where: short stacking energy: -455.625 Base-Backbone interact. energy: -2.972 local terms energy: -452.195305 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -95.254 flat angles P-C4'-P energy: -63.763 tors. eta vs tors. theta energy: -131.626 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1567.680852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.680852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.245427 (E_RNA) where: Base-Base interactions energy: -1126.424 where: short stacking energy: -457.419 Base-Backbone interact. energy: -1.435 local terms energy: -440.386214 where: bonds (distance) C4'-P energy: -72.000 bonds (distance) P-C4' energy: -79.957 flat angles C4'-P-C4' energy: -99.893 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -129.039 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1505.417975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.417975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.135443 (E_RNA) where: Base-Base interactions energy: -1086.782 where: short stacking energy: -422.751 Base-Backbone interact. energy: 1.508 local terms energy: -421.862120 where: bonds (distance) C4'-P energy: -88.792 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -84.329 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -114.546 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1441.897150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.897150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.277617 (E_RNA) where: Base-Base interactions energy: -1030.195 where: short stacking energy: -404.586 Base-Backbone interact. energy: -5.314 local terms energy: -409.768281 where: bonds (distance) C4'-P energy: -72.412 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -96.836 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -111.857 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1450.833832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.833832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.229077 (E_RNA) where: Base-Base interactions energy: -1026.788 where: short stacking energy: -413.853 Base-Backbone interact. energy: -1.116 local terms energy: -425.325895 where: bonds (distance) C4'-P energy: -82.390 bonds (distance) P-C4' energy: -80.678 flat angles C4'-P-C4' energy: -90.406 flat angles P-C4'-P energy: -54.935 tors. eta vs tors. theta energy: -116.917 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1370.681340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.681340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.109873 (E_RNA) where: Base-Base interactions energy: -1014.471 where: short stacking energy: -399.734 Base-Backbone interact. energy: -2.364 local terms energy: -356.274653 where: bonds (distance) C4'-P energy: -60.496 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -98.523 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1283.295808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.295808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.322246 (E_RNA) where: Base-Base interactions energy: -913.619 where: short stacking energy: -363.916 Base-Backbone interact. energy: 2.162 local terms energy: -373.865331 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -63.724 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1255.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.197564 (E_RNA) where: Base-Base interactions energy: -905.622 where: short stacking energy: -359.465 Base-Backbone interact. energy: -3.021 local terms energy: -354.554096 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -102.701 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1163.352720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.352720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.723094 (E_RNA) where: Base-Base interactions energy: -844.113 where: short stacking energy: -325.509 Base-Backbone interact. energy: 2.423 local terms energy: -335.032388 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -90.770 Dist. restrs. and SS energy: 13.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1587.771197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.771197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.002143 (E_RNA) where: Base-Base interactions energy: -1129.716 where: short stacking energy: -463.928 Base-Backbone interact. energy: -1.250 local terms energy: -460.036218 where: bonds (distance) C4'-P energy: -81.867 bonds (distance) P-C4' energy: -85.775 flat angles C4'-P-C4' energy: -93.100 flat angles P-C4'-P energy: -77.369 tors. eta vs tors. theta energy: -121.924 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1578.396424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.396424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.732252 (E_RNA) where: Base-Base interactions energy: -1118.693 where: short stacking energy: -455.475 Base-Backbone interact. energy: -0.699 local terms energy: -460.339826 where: bonds (distance) C4'-P energy: -92.144 bonds (distance) P-C4' energy: -85.067 flat angles C4'-P-C4' energy: -96.912 flat angles P-C4'-P energy: -64.440 tors. eta vs tors. theta energy: -121.776 Dist. restrs. and SS energy: 1.336 (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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1504.374617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.374617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.413170 (E_RNA) where: Base-Base interactions energy: -1078.106 where: short stacking energy: -420.013 Base-Backbone interact. energy: -1.189 local terms energy: -428.117991 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -79.753 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -117.991 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1524.576227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.576227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.198089 (E_RNA) where: Base-Base interactions energy: -1113.636 where: short stacking energy: -442.390 Base-Backbone interact. energy: -1.769 local terms energy: -410.792611 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -75.618 flat angles C4'-P-C4' energy: -81.800 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -119.909 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1426.082210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.082210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.674284 (E_RNA) where: Base-Base interactions energy: -1011.307 where: short stacking energy: -415.414 Base-Backbone interact. energy: -1.034 local terms energy: -421.333320 where: bonds (distance) C4'-P energy: -78.720 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -92.962 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -111.601 Dist. restrs. and SS energy: 7.592 (S_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: -1349.296951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.296951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.277206 (E_RNA) where: Base-Base interactions energy: -974.138 where: short stacking energy: -386.933 Base-Backbone interact. energy: -0.505 local terms energy: -380.634233 where: bonds (distance) C4'-P energy: -72.488 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -74.300 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -105.647 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1361.108448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.108448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.118393 (E_RNA) where: Base-Base interactions energy: -1005.145 where: short stacking energy: -393.130 Base-Backbone interact. energy: -2.103 local terms energy: -360.870740 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -73.565 flat angles C4'-P-C4' energy: -67.314 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -110.912 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1313.842205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.842205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.773752 (E_RNA) where: Base-Base interactions energy: -931.976 where: short stacking energy: -385.480 Base-Backbone interact. energy: 0.312 local terms energy: -384.110582 where: bonds (distance) C4'-P energy: -71.138 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -93.596 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -103.399 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1226.642217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.642217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.056751 (E_RNA) where: Base-Base interactions energy: -869.726 where: short stacking energy: -345.573 Base-Backbone interact. energy: 1.273 local terms energy: -364.603832 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -94.542 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1218.269985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.269985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.333550 (E_RNA) where: Base-Base interactions energy: -874.193 where: short stacking energy: -337.926 Base-Backbone interact. energy: -1.535 local terms energy: -348.605471 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -71.687 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -94.364 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1590.006684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.006684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.438370 (E_RNA) where: Base-Base interactions energy: -1129.943 where: short stacking energy: -471.754 Base-Backbone interact. energy: -0.485 local terms energy: -461.009800 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -83.948 flat angles C4'-P-C4' energy: -98.067 flat angles P-C4'-P energy: -66.633 tors. eta vs tors. theta energy: -130.092 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1593.563660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.563660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.349537 (E_RNA) where: Base-Base interactions energy: -1154.930 where: short stacking energy: -462.076 Base-Backbone interact. energy: -1.480 local terms energy: -437.940363 where: bonds (distance) C4'-P energy: -80.779 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -100.894 flat angles P-C4'-P energy: -60.772 tors. eta vs tors. theta energy: -122.271 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1501.340650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.340650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.317200 (E_RNA) where: Base-Base interactions energy: -1055.106 where: short stacking energy: -416.631 Base-Backbone interact. energy: -0.103 local terms energy: -448.108288 where: bonds (distance) C4'-P energy: -95.979 bonds (distance) P-C4' energy: -82.074 flat angles C4'-P-C4' energy: -95.162 flat angles P-C4'-P energy: -68.020 tors. eta vs tors. theta energy: -106.874 Dist. restrs. and SS energy: 1.977 (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: 371 Temperature: 1.050000 Total energy: -1517.704364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.704364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.219953 (E_RNA) where: Base-Base interactions energy: -1089.411 where: short stacking energy: -436.714 Base-Backbone interact. energy: -1.783 local terms energy: -428.026074 where: bonds (distance) C4'-P energy: -84.982 bonds (distance) P-C4' energy: -75.067 flat angles C4'-P-C4' energy: -92.198 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -114.276 Dist. restrs. and SS energy: 1.516 (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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1422.804708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.804708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.156947 (E_RNA) where: Base-Base interactions energy: -1035.323 where: short stacking energy: -394.712 Base-Backbone interact. energy: -3.135 local terms energy: -389.698462 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -95.103 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1411.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.692758 (E_RNA) where: Base-Base interactions energy: -1004.362 where: short stacking energy: -385.287 Base-Backbone interact. energy: -1.400 local terms energy: -406.931558 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -86.864 flat angles C4'-P-C4' energy: -82.785 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -112.567 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1360.468994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.468994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.789031 (E_RNA) where: Base-Base interactions energy: -993.149 where: short stacking energy: -394.408 Base-Backbone interact. energy: 0.122 local terms energy: -374.762243 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -87.803 flat angles P-C4'-P energy: -53.359 tors. eta vs tors. theta energy: -105.925 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1228.457030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.457030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.497540 (E_RNA) where: Base-Base interactions energy: -873.784 where: short stacking energy: -360.284 Base-Backbone interact. energy: 0.330 local terms energy: -369.043863 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -80.418 flat angles C4'-P-C4' energy: -95.711 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: 14.041 (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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1284.769436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.769436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.834933 (E_RNA) where: Base-Base interactions energy: -942.917 where: short stacking energy: -383.238 Base-Backbone interact. energy: 2.366 local terms energy: -349.283531 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -104.464 Dist. restrs. and SS energy: 5.065 (S_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: 371 Temperature: 1.350000 Total energy: -1211.627987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.627987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.900471 (E_RNA) where: Base-Base interactions energy: -890.724 where: short stacking energy: -345.517 Base-Backbone interact. energy: -3.425 local terms energy: -325.751213 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -93.977 Dist. restrs. and SS energy: 8.272 (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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1620.405907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.405907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.481503 (E_RNA) where: Base-Base interactions energy: -1168.118 where: short stacking energy: -456.397 Base-Backbone interact. energy: 0.499 local terms energy: -453.862427 where: bonds (distance) C4'-P energy: -79.908 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -102.754 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -130.506 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1601.617343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.617343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.893009 (E_RNA) where: Base-Base interactions energy: -1158.041 where: short stacking energy: -463.241 Base-Backbone interact. energy: 0.462 local terms energy: -446.314059 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -83.646 flat angles C4'-P-C4' energy: -96.361 flat angles P-C4'-P energy: -74.540 tors. eta vs tors. theta energy: -118.176 Dist. restrs. and SS energy: 2.276 (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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1553.564209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.317116 (E_RNA) where: Base-Base interactions energy: -1102.724 where: short stacking energy: -454.962 Base-Backbone interact. energy: -2.962 local terms energy: -448.630711 where: bonds (distance) C4'-P energy: -76.829 bonds (distance) P-C4' energy: -87.582 flat angles C4'-P-C4' energy: -92.455 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -127.512 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1468.946853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.946853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.604647 (E_RNA) where: Base-Base interactions energy: -1047.762 where: short stacking energy: -406.021 Base-Backbone interact. energy: -1.248 local terms energy: -421.594039 where: bonds (distance) C4'-P energy: -81.525 bonds (distance) P-C4' energy: -77.936 flat angles C4'-P-C4' energy: -97.088 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -106.121 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1424.508725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.508725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.121166 (E_RNA) where: Base-Base interactions energy: -1013.685 where: short stacking energy: -404.306 Base-Backbone interact. energy: 0.234 local terms energy: -412.669991 where: bonds (distance) C4'-P energy: -74.209 bonds (distance) P-C4' energy: -79.772 flat angles C4'-P-C4' energy: -89.630 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -109.261 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1396.923132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.923132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.677010 (E_RNA) where: Base-Base interactions energy: -1017.125 where: short stacking energy: -396.492 Base-Backbone interact. energy: -2.287 local terms energy: -386.265364 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -106.773 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1351.303890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.572357 (E_RNA) where: Base-Base interactions energy: -961.312 where: short stacking energy: -394.847 Base-Backbone interact. energy: -1.662 local terms energy: -389.598442 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -78.911 flat angles C4'-P-C4' energy: -89.110 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -104.984 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1232.520456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.520456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.435713 (E_RNA) where: Base-Base interactions energy: -875.117 where: short stacking energy: -349.543 Base-Backbone interact. energy: 0.264 local terms energy: -361.582371 where: bonds (distance) C4'-P energy: -78.333 bonds (distance) P-C4' energy: -77.727 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -86.666 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1295.800745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.800745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.269854 (E_RNA) where: Base-Base interactions energy: -950.024 where: short stacking energy: -380.887 Base-Backbone interact. energy: -1.231 local terms energy: -352.015041 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -68.920 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -92.970 Dist. restrs. and SS energy: 7.469 (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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1196.209033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.209033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.034578 (E_RNA) where: Base-Base interactions energy: -869.332 where: short stacking energy: -339.178 Base-Backbone interact. energy: 0.731 local terms energy: -330.434085 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -67.308 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -82.787 Dist. restrs. and SS energy: 2.826 (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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1616.670103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.670103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.023778 (E_RNA) where: Base-Base interactions energy: -1154.797 where: short stacking energy: -475.461 Base-Backbone interact. energy: -1.302 local terms energy: -461.924236 where: bonds (distance) C4'-P energy: -83.315 bonds (distance) P-C4' energy: -81.522 flat angles C4'-P-C4' energy: -99.516 flat angles P-C4'-P energy: -70.232 tors. eta vs tors. theta energy: -127.340 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1593.037784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.037784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.789198 (E_RNA) where: Base-Base interactions energy: -1138.890 where: short stacking energy: -452.049 Base-Backbone interact. energy: 1.273 local terms energy: -456.172186 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -77.918 flat angles C4'-P-C4' energy: -101.965 flat angles P-C4'-P energy: -66.912 tors. eta vs tors. theta energy: -129.176 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1552.639302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.639302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.882273 (E_RNA) where: Base-Base interactions energy: -1100.634 where: short stacking energy: -444.029 Base-Backbone interact. energy: -1.232 local terms energy: -452.016227 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -89.315 flat angles P-C4'-P energy: -68.553 tors. eta vs tors. theta energy: -126.994 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1480.187274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.187274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.904756 (E_RNA) where: Base-Base interactions energy: -1058.017 where: short stacking energy: -436.171 Base-Backbone interact. energy: -1.037 local terms energy: -421.850378 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -76.328 flat angles C4'-P-C4' energy: -97.792 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -124.673 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1451.595044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.595044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.288041 (E_RNA) where: Base-Base interactions energy: -1048.791 where: short stacking energy: -423.496 Base-Backbone interact. energy: 1.580 local terms energy: -405.077588 where: bonds (distance) C4'-P energy: -80.106 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -56.917 tors. eta vs tors. theta energy: -118.394 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1404.916313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.916313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.776308 (E_RNA) where: Base-Base interactions energy: -1015.193 where: short stacking energy: -392.414 Base-Backbone interact. energy: -0.216 local terms energy: -393.367275 where: bonds (distance) C4'-P energy: -68.947 bonds (distance) P-C4' energy: -93.291 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -99.051 Dist. restrs. and SS energy: 3.860 (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: 373 Temperature: 1.200000 Total energy: -1352.985572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.985572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.603384 (E_RNA) where: Base-Base interactions energy: -958.126 where: short stacking energy: -379.267 Base-Backbone interact. energy: -2.506 local terms energy: -393.971325 where: bonds (distance) C4'-P energy: -90.019 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -99.045 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1352.716159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.716159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.284266 (E_RNA) where: Base-Base interactions energy: -958.029 where: short stacking energy: -397.028 Base-Backbone interact. energy: -0.535 local terms energy: -397.720196 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -80.267 flat angles C4'-P-C4' energy: -86.267 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -109.896 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1194.760043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.760043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.924567 (E_RNA) where: Base-Base interactions energy: -864.814 where: short stacking energy: -341.147 Base-Backbone interact. energy: 2.079 local terms energy: -340.189260 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -75.310 flat angles C4'-P-C4' energy: -76.965 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 8.165 (S_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: 373 Temperature: 1.350000 Total energy: -1236.320263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.320263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.411152 (E_RNA) where: Base-Base interactions energy: -899.208 where: short stacking energy: -342.995 Base-Backbone interact. energy: 0.923 local terms energy: -341.126259 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -91.448 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1614.495698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.495698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.806163 (E_RNA) where: Base-Base interactions energy: -1167.267 where: short stacking energy: -487.201 Base-Backbone interact. energy: -2.229 local terms energy: -446.309845 where: bonds (distance) C4'-P energy: -78.512 bonds (distance) P-C4' energy: -87.307 flat angles C4'-P-C4' energy: -97.821 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -137.136 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1596.417765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.417765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.954437 (E_RNA) where: Base-Base interactions energy: -1160.226 where: short stacking energy: -459.651 Base-Backbone interact. energy: 0.046 local terms energy: -437.774634 where: bonds (distance) C4'-P energy: -80.686 bonds (distance) P-C4' energy: -79.625 flat angles C4'-P-C4' energy: -91.039 flat angles P-C4'-P energy: -61.659 tors. eta vs tors. theta energy: -124.766 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1562.723262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.723262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.263903 (E_RNA) where: Base-Base interactions energy: -1129.037 where: short stacking energy: -467.052 Base-Backbone interact. energy: -1.722 local terms energy: -432.505492 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -80.682 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -135.269 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1498.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.505855 (E_RNA) where: Base-Base interactions energy: -1083.975 where: short stacking energy: -436.994 Base-Backbone interact. energy: 2.527 local terms energy: -419.057616 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -90.946 flat angles P-C4'-P energy: -54.923 tors. eta vs tors. theta energy: -123.921 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1441.779113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.779113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.045682 (E_RNA) where: Base-Base interactions energy: -1045.713 where: short stacking energy: -419.647 Base-Backbone interact. energy: 1.358 local terms energy: -402.690191 where: bonds (distance) C4'-P energy: -76.977 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -62.955 tors. eta vs tors. theta energy: -111.870 Dist. restrs. and SS energy: 5.267 (S_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: 374 Temperature: 1.150000 Total energy: -1393.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.250452 (E_RNA) where: Base-Base interactions energy: -1017.697 where: short stacking energy: -379.561 Base-Backbone interact. energy: -3.493 local terms energy: -375.060442 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -97.126 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1331.195692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.195692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.314635 (E_RNA) where: Base-Base interactions energy: -945.086 where: short stacking energy: -393.400 Base-Backbone interact. energy: 2.975 local terms energy: -395.203128 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -113.680 Dist. restrs. and SS energy: 6.119 (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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1303.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.395844 (E_RNA) where: Base-Base interactions energy: -936.800 where: short stacking energy: -344.026 Base-Backbone interact. energy: 0.307 local terms energy: -369.902584 where: bonds (distance) C4'-P energy: -71.476 bonds (distance) P-C4' energy: -85.562 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -90.664 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1242.432355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.432355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.208675 (E_RNA) where: Base-Base interactions energy: -899.908 where: short stacking energy: -360.282 Base-Backbone interact. energy: -2.230 local terms energy: -347.071261 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -97.378 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1201.630234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.630234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.470963 (E_RNA) where: Base-Base interactions energy: -858.527 where: short stacking energy: -335.878 Base-Backbone interact. energy: 0.041 local terms energy: -344.985078 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -81.487 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1611.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.096678 (E_RNA) where: Base-Base interactions energy: -1120.845 where: short stacking energy: -463.937 Base-Backbone interact. energy: -2.655 local terms energy: -490.596508 where: bonds (distance) C4'-P energy: -93.794 bonds (distance) P-C4' energy: -91.157 flat angles C4'-P-C4' energy: -102.777 flat angles P-C4'-P energy: -72.239 tors. eta vs tors. theta energy: -130.629 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1549.931123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.931123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.419686 (E_RNA) where: Base-Base interactions energy: -1091.339 where: short stacking energy: -464.491 Base-Backbone interact. energy: -1.673 local terms energy: -460.407570 where: bonds (distance) C4'-P energy: -90.942 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -74.415 tors. eta vs tors. theta energy: -126.727 Dist. restrs. and SS energy: 3.489 (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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1533.920062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.920062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.424705 (E_RNA) where: Base-Base interactions energy: -1094.134 where: short stacking energy: -450.999 Base-Backbone interact. energy: -3.730 local terms energy: -437.560703 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -83.441 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -114.964 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1483.999572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.999572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.060705 (E_RNA) where: Base-Base interactions energy: -1063.590 where: short stacking energy: -410.908 Base-Backbone interact. energy: -1.293 local terms energy: -425.177551 where: bonds (distance) C4'-P energy: -75.022 bonds (distance) P-C4' energy: -85.876 flat angles C4'-P-C4' energy: -90.349 flat angles P-C4'-P energy: -64.353 tors. eta vs tors. theta energy: -109.578 Dist. restrs. and SS energy: 6.061 (S_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: -1479.063542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.063542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.594581 (E_RNA) where: Base-Base interactions energy: -1060.959 where: short stacking energy: -446.072 Base-Backbone interact. energy: 1.711 local terms energy: -422.346811 where: bonds (distance) C4'-P energy: -69.945 bonds (distance) P-C4' energy: -80.152 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -128.267 Dist. restrs. and SS energy: 2.531 (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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1403.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.421128 (E_RNA) where: Base-Base interactions energy: -1014.658 where: short stacking energy: -412.932 Base-Backbone interact. energy: -1.493 local terms energy: -392.269659 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -84.337 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -112.401 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1362.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.591352 (E_RNA) where: Base-Base interactions energy: -976.681 where: short stacking energy: -401.156 Base-Backbone interact. energy: -1.238 local terms energy: -391.671839 where: bonds (distance) C4'-P energy: -84.198 bonds (distance) P-C4' energy: -69.968 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -105.507 Dist. restrs. and SS energy: 7.281 (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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1317.879969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.879969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.852298 (E_RNA) where: Base-Base interactions energy: -945.132 where: short stacking energy: -378.547 Base-Backbone interact. energy: 1.586 local terms energy: -382.306377 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -99.805 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1234.207407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.380812 (E_RNA) where: Base-Base interactions energy: -867.398 where: short stacking energy: -363.497 Base-Backbone interact. energy: -0.081 local terms energy: -373.901773 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 7.173 (S_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: 375 Temperature: 1.350000 Total energy: -1182.697450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.697450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.099879 (E_RNA) where: Base-Base interactions energy: -859.590 where: short stacking energy: -336.190 Base-Backbone interact. energy: -0.879 local terms energy: -333.630875 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -81.250 Dist. restrs. and SS energy: 11.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1602.805878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.805878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.311792 (E_RNA) where: Base-Base interactions energy: -1152.327 where: short stacking energy: -477.331 Base-Backbone interact. energy: -1.451 local terms energy: -450.532886 where: bonds (distance) C4'-P energy: -83.909 bonds (distance) P-C4' energy: -80.334 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -60.767 tors. eta vs tors. theta energy: -120.927 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1595.244029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.244029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.110249 (E_RNA) where: Base-Base interactions energy: -1139.767 where: short stacking energy: -464.898 Base-Backbone interact. energy: 0.379 local terms energy: -457.722805 where: bonds (distance) C4'-P energy: -93.066 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -98.694 flat angles P-C4'-P energy: -63.401 tors. eta vs tors. theta energy: -124.877 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1528.452288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.452288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.418394 (E_RNA) where: Base-Base interactions energy: -1082.575 where: short stacking energy: -433.433 Base-Backbone interact. energy: -2.446 local terms energy: -444.397879 where: bonds (distance) C4'-P energy: -79.657 bonds (distance) P-C4' energy: -82.184 flat angles C4'-P-C4' energy: -94.648 flat angles P-C4'-P energy: -61.382 tors. eta vs tors. theta energy: -126.526 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: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1528.445054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.445054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.282383 (E_RNA) where: Base-Base interactions energy: -1084.811 where: short stacking energy: -449.296 Base-Backbone interact. energy: -1.435 local terms energy: -446.035793 where: bonds (distance) C4'-P energy: -76.209 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -97.083 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -126.994 Dist. restrs. and SS energy: 3.837 (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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1493.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.836796 (E_RNA) where: Base-Base interactions energy: -1046.027 where: short stacking energy: -418.426 Base-Backbone interact. energy: 0.188 local terms energy: -450.996998 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -97.829 flat angles P-C4'-P energy: -64.568 tors. eta vs tors. theta energy: -123.503 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1420.501003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.501003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.020934 (E_RNA) where: Base-Base interactions energy: -1018.718 where: short stacking energy: -419.351 Base-Backbone interact. energy: -4.953 local terms energy: -400.350753 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -103.694 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -108.296 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1348.786364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.786364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.708371 (E_RNA) where: Base-Base interactions energy: -978.999 where: short stacking energy: -383.282 Base-Backbone interact. energy: -1.751 local terms energy: -368.958632 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -101.356 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1297.410245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.410245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.813084 (E_RNA) where: Base-Base interactions energy: -948.859 where: short stacking energy: -391.056 Base-Backbone interact. energy: -0.787 local terms energy: -351.166674 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -95.050 Dist. restrs. and SS energy: 3.403 (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: 376 Temperature: 1.300000 Total energy: -1229.161956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.161956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.908119 (E_RNA) where: Base-Base interactions energy: -894.020 where: short stacking energy: -365.531 Base-Backbone interact. energy: -1.255 local terms energy: -337.632522 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -89.403 Dist. restrs. and SS energy: 3.746 (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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1219.306882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.306882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.615233 (E_RNA) where: Base-Base interactions energy: -872.450 where: short stacking energy: -341.205 Base-Backbone interact. energy: 2.013 local terms energy: -355.178649 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -101.110 Dist. restrs. and SS energy: 6.308 (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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1596.655397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.655397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.130388 (E_RNA) where: Base-Base interactions energy: -1137.304 where: short stacking energy: -466.840 Base-Backbone interact. energy: -1.419 local terms energy: -459.407412 where: bonds (distance) C4'-P energy: -79.490 bonds (distance) P-C4' energy: -88.298 flat angles C4'-P-C4' energy: -100.721 flat angles P-C4'-P energy: -69.996 tors. eta vs tors. theta energy: -120.903 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1575.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.599998 (E_RNA) where: Base-Base interactions energy: -1121.263 where: short stacking energy: -462.110 Base-Backbone interact. energy: -0.855 local terms energy: -457.482232 where: bonds (distance) C4'-P energy: -81.166 bonds (distance) P-C4' energy: -86.521 flat angles C4'-P-C4' energy: -96.832 flat angles P-C4'-P energy: -59.403 tors. eta vs tors. theta energy: -133.560 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1553.181192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.181192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.808927 (E_RNA) where: Base-Base interactions energy: -1123.187 where: short stacking energy: -456.741 Base-Backbone interact. energy: 1.124 local terms energy: -433.745815 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -83.359 flat angles C4'-P-C4' energy: -90.808 flat angles P-C4'-P energy: -66.324 tors. eta vs tors. theta energy: -125.260 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1496.233221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.233221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.016960 (E_RNA) where: Base-Base interactions energy: -1053.762 where: short stacking energy: -422.219 Base-Backbone interact. energy: -0.926 local terms energy: -444.328565 where: bonds (distance) C4'-P energy: -76.093 bonds (distance) P-C4' energy: -80.635 flat angles C4'-P-C4' energy: -98.571 flat angles P-C4'-P energy: -63.082 tors. eta vs tors. theta energy: -125.947 Dist. restrs. and SS energy: 2.784 (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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1449.535567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.535567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.629505 (E_RNA) where: Base-Base interactions energy: -1059.761 where: short stacking energy: -412.972 Base-Backbone interact. energy: -0.579 local terms energy: -390.288670 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -73.698 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -113.683 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1407.117109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.117109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.109437 (E_RNA) where: Base-Base interactions energy: -1038.248 where: short stacking energy: -391.081 Base-Backbone interact. energy: -0.639 local terms energy: -377.222587 where: bonds (distance) C4'-P energy: -74.844 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -105.878 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1345.462976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.462976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.480836 (E_RNA) where: Base-Base interactions energy: -965.461 where: short stacking energy: -376.704 Base-Backbone interact. energy: -1.734 local terms energy: -380.285515 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -78.702 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: 2.018 (S_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: 377 Temperature: 1.250000 Total energy: -1221.741713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.741713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.263790 (E_RNA) where: Base-Base interactions energy: -873.893 where: short stacking energy: -347.023 Base-Backbone interact. energy: -0.410 local terms energy: -358.960844 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -96.602 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1273.268215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.268215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.284118 (E_RNA) where: Base-Base interactions energy: -925.227 where: short stacking energy: -353.704 Base-Backbone interact. energy: -1.372 local terms energy: -348.685459 where: bonds (distance) C4'-P energy: -66.073 bonds (distance) P-C4' energy: -69.794 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -92.870 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1196.654272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.654272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.591510 (E_RNA) where: Base-Base interactions energy: -876.338 where: short stacking energy: -331.967 Base-Backbone interact. energy: -3.081 local terms energy: -331.172683 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: 13.937 (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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1616.804191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.804191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.392872 (E_RNA) where: Base-Base interactions energy: -1160.398 where: short stacking energy: -472.781 Base-Backbone interact. energy: 1.168 local terms energy: -458.163654 where: bonds (distance) C4'-P energy: -82.597 bonds (distance) P-C4' energy: -86.323 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -126.019 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1551.992206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.992206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.948172 (E_RNA) where: Base-Base interactions energy: -1106.347 where: short stacking energy: -448.297 Base-Backbone interact. energy: -0.534 local terms energy: -449.066973 where: bonds (distance) C4'-P energy: -79.148 bonds (distance) P-C4' energy: -91.157 flat angles C4'-P-C4' energy: -86.546 flat angles P-C4'-P energy: -69.391 tors. eta vs tors. theta energy: -122.825 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1544.359692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.359692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.453657 (E_RNA) where: Base-Base interactions energy: -1115.810 where: short stacking energy: -467.366 Base-Backbone interact. energy: 0.233 local terms energy: -430.876741 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -78.080 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -61.551 tors. eta vs tors. theta energy: -137.215 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1508.560104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.560104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.935250 (E_RNA) where: Base-Base interactions energy: -1072.797 where: short stacking energy: -422.426 Base-Backbone interact. energy: -0.688 local terms energy: -442.450104 where: bonds (distance) C4'-P energy: -83.809 bonds (distance) P-C4' energy: -90.439 flat angles C4'-P-C4' energy: -90.461 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -121.323 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1451.870769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.870769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.894554 (E_RNA) where: Base-Base interactions energy: -1029.961 where: short stacking energy: -417.111 Base-Backbone interact. energy: -3.061 local terms energy: -422.872734 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -77.802 flat angles C4'-P-C4' energy: -89.779 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 4.024 (S_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: 378 Temperature: 1.150000 Total energy: -1391.226694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.226694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.281566 (E_RNA) where: Base-Base interactions energy: -1017.466 where: short stacking energy: -409.875 Base-Backbone interact. energy: 0.534 local terms energy: -381.349896 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -100.873 Dist. restrs. and SS energy: 7.055 (S_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: 378 Temperature: 1.200000 Total energy: -1354.311556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.311556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.647349 (E_RNA) where: Base-Base interactions energy: -954.276 where: short stacking energy: -390.552 Base-Backbone interact. energy: 3.193 local terms energy: -406.564588 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -88.066 flat angles P-C4'-P energy: -65.310 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 3.336 (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: 378 Temperature: 1.250000 Total energy: -1252.322381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.322381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.564276 (E_RNA) where: Base-Base interactions energy: -887.744 where: short stacking energy: -343.124 Base-Backbone interact. energy: -1.334 local terms energy: -367.486457 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -72.886 flat angles C4'-P-C4' energy: -84.099 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1244.881892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.881892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.440749 (E_RNA) where: Base-Base interactions energy: -922.844 where: short stacking energy: -373.209 Base-Backbone interact. energy: 0.536 local terms energy: -336.133386 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -104.416 Dist. restrs. and SS energy: 13.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1258.770036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.770036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.393669 (E_RNA) where: Base-Base interactions energy: -902.208 where: short stacking energy: -353.744 Base-Backbone interact. energy: 0.716 local terms energy: -362.902123 where: bonds (distance) C4'-P energy: -70.042 bonds (distance) P-C4' energy: -71.242 flat angles C4'-P-C4' energy: -76.242 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: 5.624 (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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1594.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.493873 (E_RNA) where: Base-Base interactions energy: -1142.743 where: short stacking energy: -478.050 Base-Backbone interact. energy: 4.263 local terms energy: -458.013606 where: bonds (distance) C4'-P energy: -85.032 bonds (distance) P-C4' energy: -85.258 flat angles C4'-P-C4' energy: -94.267 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -122.030 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1571.426299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.426299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.488945 (E_RNA) where: Base-Base interactions energy: -1135.219 where: short stacking energy: -459.678 Base-Backbone interact. energy: 0.921 local terms energy: -440.191089 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -80.511 flat angles C4'-P-C4' energy: -93.482 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -124.322 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1549.968861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.968861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.575241 (E_RNA) where: Base-Base interactions energy: -1098.326 where: short stacking energy: -450.208 Base-Backbone interact. energy: -0.391 local terms energy: -453.858666 where: bonds (distance) C4'-P energy: -73.636 bonds (distance) P-C4' energy: -86.067 flat angles C4'-P-C4' energy: -102.827 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -130.786 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1522.824250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.824250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.518590 (E_RNA) where: Base-Base interactions energy: -1099.066 where: short stacking energy: -441.995 Base-Backbone interact. energy: -1.037 local terms energy: -430.415802 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -85.862 flat angles C4'-P-C4' energy: -92.052 flat angles P-C4'-P energy: -63.232 tors. eta vs tors. theta energy: -116.567 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1442.957033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.957033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.172817 (E_RNA) where: Base-Base interactions energy: -1020.699 where: short stacking energy: -413.666 Base-Backbone interact. energy: -1.954 local terms energy: -421.519908 where: bonds (distance) C4'-P energy: -74.608 bonds (distance) P-C4' energy: -82.200 flat angles C4'-P-C4' energy: -88.352 flat angles P-C4'-P energy: -61.511 tors. eta vs tors. theta energy: -114.849 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1407.876898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.876898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.458902 (E_RNA) where: Base-Base interactions energy: -1021.376 where: short stacking energy: -398.391 Base-Backbone interact. energy: -1.691 local terms energy: -393.391457 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -79.309 flat angles C4'-P-C4' energy: -86.440 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -112.229 Dist. restrs. and SS energy: 8.582 (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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1325.706348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.706348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.079909 (E_RNA) where: Base-Base interactions energy: -958.544 where: short stacking energy: -358.735 Base-Backbone interact. energy: 9.056 local terms energy: -381.591277 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -75.684 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -96.544 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1272.315088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.315088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.565059 (E_RNA) where: Base-Base interactions energy: -920.209 where: short stacking energy: -381.810 Base-Backbone interact. energy: -1.427 local terms energy: -357.929455 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -71.606 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -106.390 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1213.544482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.544482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.088471 (E_RNA) where: Base-Base interactions energy: -886.736 where: short stacking energy: -338.776 Base-Backbone interact. energy: -1.957 local terms energy: -333.394998 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -76.955 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -87.949 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1245.699647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.699647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.927850 (E_RNA) where: Base-Base interactions energy: -904.000 where: short stacking energy: -374.051 Base-Backbone interact. energy: 0.416 local terms energy: -346.344697 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1612.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.346219 (E_RNA) where: Base-Base interactions energy: -1136.944 where: short stacking energy: -457.028 Base-Backbone interact. energy: -5.658 local terms energy: -471.744392 where: bonds (distance) C4'-P energy: -85.527 bonds (distance) P-C4' energy: -92.352 flat angles C4'-P-C4' energy: -100.909 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -129.958 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1572.291943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.291943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.813821 (E_RNA) where: Base-Base interactions energy: -1132.809 where: short stacking energy: -478.958 Base-Backbone interact. energy: -1.830 local terms energy: -443.175476 where: bonds (distance) C4'-P energy: -79.307 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -82.976 flat angles P-C4'-P energy: -71.881 tors. eta vs tors. theta energy: -133.772 Dist. restrs. and SS energy: 5.522 (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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1558.271058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.271058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.988612 (E_RNA) where: Base-Base interactions energy: -1121.345 where: short stacking energy: -449.602 Base-Backbone interact. energy: -1.985 local terms energy: -436.658353 where: bonds (distance) C4'-P energy: -73.845 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -93.364 flat angles P-C4'-P energy: -70.080 tors. eta vs tors. theta energy: -123.435 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1492.280953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.280953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.691353 (E_RNA) where: Base-Base interactions energy: -1068.694 where: short stacking energy: -431.509 Base-Backbone interact. energy: 3.959 local terms energy: -433.955778 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -80.160 flat angles C4'-P-C4' energy: -94.352 flat angles P-C4'-P energy: -62.257 tors. eta vs tors. theta energy: -123.306 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1466.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.280872 (E_RNA) where: Base-Base interactions energy: -1051.813 where: short stacking energy: -428.238 Base-Backbone interact. energy: -2.565 local terms energy: -412.902908 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -121.094 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1436.838078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.838078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.904204 (E_RNA) where: Base-Base interactions energy: -1029.085 where: short stacking energy: -409.652 Base-Backbone interact. energy: -2.969 local terms energy: -408.850670 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -92.411 flat angles P-C4'-P energy: -60.833 tors. eta vs tors. theta energy: -108.902 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1335.470126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.470126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.284513 (E_RNA) where: Base-Base interactions energy: -953.139 where: short stacking energy: -381.590 Base-Backbone interact. energy: -2.716 local terms energy: -384.429483 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -93.284 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -91.073 Dist. restrs. and SS energy: 4.814 (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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1287.656862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.656862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.439625 (E_RNA) where: Base-Base interactions energy: -911.786 where: short stacking energy: -361.445 Base-Backbone interact. energy: -0.914 local terms energy: -376.739120 where: bonds (distance) C4'-P energy: -67.765 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -103.684 Dist. restrs. and SS energy: 1.783 (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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1299.351839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.351839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.358042 (E_RNA) where: Base-Base interactions energy: -922.337 where: short stacking energy: -362.009 Base-Backbone interact. energy: -0.569 local terms energy: -379.451732 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -84.128 flat angles P-C4'-P energy: -64.857 tors. eta vs tors. theta energy: -100.378 Dist. restrs. and SS energy: 3.006 (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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1172.570526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.570526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.310090 (E_RNA) where: Base-Base interactions energy: -845.661 where: short stacking energy: -338.573 Base-Backbone interact. energy: -3.255 local terms energy: -336.393595 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -94.108 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1637.138842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.138842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.680468 (E_RNA) where: Base-Base interactions energy: -1163.132 where: short stacking energy: -468.374 Base-Backbone interact. energy: -1.069 local terms energy: -474.479719 where: bonds (distance) C4'-P energy: -95.978 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -105.004 flat angles P-C4'-P energy: -66.491 tors. eta vs tors. theta energy: -133.972 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1584.729377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.729377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.785553 (E_RNA) where: Base-Base interactions energy: -1134.111 where: short stacking energy: -466.662 Base-Backbone interact. energy: 0.036 local terms energy: -453.710498 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -79.127 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -133.161 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1551.287689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.287689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.967592 (E_RNA) where: Base-Base interactions energy: -1121.543 where: short stacking energy: -430.953 Base-Backbone interact. energy: 0.789 local terms energy: -431.213694 where: bonds (distance) C4'-P energy: -81.128 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -83.413 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -121.908 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: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1492.698419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.698419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.049555 (E_RNA) where: Base-Base interactions energy: -1075.303 where: short stacking energy: -422.619 Base-Backbone interact. energy: -1.784 local terms energy: -423.963088 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -77.313 flat angles C4'-P-C4' energy: -90.099 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -125.578 Dist. restrs. and SS energy: 8.351 (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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1514.872348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.872348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.289198 (E_RNA) where: Base-Base interactions energy: -1104.145 where: short stacking energy: -438.675 Base-Backbone interact. energy: -1.128 local terms energy: -411.015384 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -94.769 flat angles P-C4'-P energy: -57.472 tors. eta vs tors. theta energy: -123.328 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1386.609027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.609027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.765724 (E_RNA) where: Base-Base interactions energy: -1017.200 where: short stacking energy: -420.438 Base-Backbone interact. energy: -2.485 local terms energy: -374.081432 where: bonds (distance) C4'-P energy: -77.333 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -75.037 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -103.309 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1350.043012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.043012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.685429 (E_RNA) where: Base-Base interactions energy: -981.936 where: short stacking energy: -386.426 Base-Backbone interact. energy: 0.307 local terms energy: -371.056264 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -96.188 Dist. restrs. and SS energy: 2.642 (S_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: -1273.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.610757 (E_RNA) where: Base-Base interactions energy: -919.973 where: short stacking energy: -362.583 Base-Backbone interact. energy: -1.217 local terms energy: -359.420737 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -99.526 Dist. restrs. and SS energy: 7.082 (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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1269.302450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.302450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.779920 (E_RNA) where: Base-Base interactions energy: -913.583 where: short stacking energy: -370.132 Base-Backbone interact. energy: -3.413 local terms energy: -357.783808 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -75.190 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -99.086 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1162.381832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.381832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.532296 (E_RNA) where: Base-Base interactions energy: -830.739 where: short stacking energy: -335.861 Base-Backbone interact. energy: -1.047 local terms energy: -342.746358 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -78.341 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: 12.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1608.978367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.978367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.849243 (E_RNA) where: Base-Base interactions energy: -1141.098 where: short stacking energy: -466.171 Base-Backbone interact. energy: -1.728 local terms energy: -468.023137 where: bonds (distance) C4'-P energy: -82.409 bonds (distance) P-C4' energy: -88.616 flat angles C4'-P-C4' energy: -94.473 flat angles P-C4'-P energy: -67.864 tors. eta vs tors. theta energy: -134.661 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1576.312852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.312852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.785347 (E_RNA) where: Base-Base interactions energy: -1135.302 where: short stacking energy: -457.921 Base-Backbone interact. energy: -2.492 local terms energy: -439.990512 where: bonds (distance) C4'-P energy: -71.963 bonds (distance) P-C4' energy: -82.689 flat angles C4'-P-C4' energy: -95.095 flat angles P-C4'-P energy: -63.667 tors. eta vs tors. theta energy: -126.577 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1560.339719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.339719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.172448 (E_RNA) where: Base-Base interactions energy: -1106.983 where: short stacking energy: -443.245 Base-Backbone interact. energy: -1.108 local terms energy: -453.080714 where: bonds (distance) C4'-P energy: -82.242 bonds (distance) P-C4' energy: -84.924 flat angles C4'-P-C4' energy: -90.831 flat angles P-C4'-P energy: -65.010 tors. eta vs tors. theta energy: -130.074 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1513.713803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.713803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.426573 (E_RNA) where: Base-Base interactions energy: -1076.747 where: short stacking energy: -447.123 Base-Backbone interact. energy: 0.766 local terms energy: -440.445674 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -87.044 flat angles C4'-P-C4' energy: -91.667 flat angles P-C4'-P energy: -69.152 tors. eta vs tors. theta energy: -127.585 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1493.874109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.874109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.094904 (E_RNA) where: Base-Base interactions energy: -1050.831 where: short stacking energy: -424.769 Base-Backbone interact. energy: -0.253 local terms energy: -446.010897 where: bonds (distance) C4'-P energy: -81.655 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -96.910 flat angles P-C4'-P energy: -70.953 tors. eta vs tors. theta energy: -129.104 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1373.463597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.463597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.635877 (E_RNA) where: Base-Base interactions energy: -989.051 where: short stacking energy: -389.266 Base-Backbone interact. energy: 1.658 local terms energy: -393.242630 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -91.255 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -110.350 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1351.747727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.747727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.848131 (E_RNA) where: Base-Base interactions energy: -964.485 where: short stacking energy: -382.477 Base-Backbone interact. energy: 0.426 local terms energy: -393.789812 where: bonds (distance) C4'-P energy: -69.358 bonds (distance) P-C4' energy: -74.581 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -112.328 Dist. restrs. and SS energy: 6.100 (S_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: 382 Temperature: 1.250000 Total energy: -1311.744148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.744148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.494783 (E_RNA) where: Base-Base interactions energy: -957.698 where: short stacking energy: -369.883 Base-Backbone interact. energy: -2.774 local terms energy: -355.022744 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -104.243 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1265.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.043479 (E_RNA) where: Base-Base interactions energy: -904.316 where: short stacking energy: -379.181 Base-Backbone interact. energy: 1.243 local terms energy: -365.970729 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -81.203 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -102.878 Dist. restrs. and SS energy: 3.968 (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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1159.031624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.031624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.784864 (E_RNA) where: Base-Base interactions energy: -821.476 where: short stacking energy: -323.057 Base-Backbone interact. energy: -0.501 local terms energy: -348.807521 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -76.154 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -89.825 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1601.865347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.865347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.145101 (E_RNA) where: Base-Base interactions energy: -1141.350 where: short stacking energy: -451.769 Base-Backbone interact. energy: -2.463 local terms energy: -459.332288 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -106.171 flat angles P-C4'-P energy: -65.408 tors. eta vs tors. theta energy: -129.877 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1584.921247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.921247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.478843 (E_RNA) where: Base-Base interactions energy: -1137.710 where: short stacking energy: -459.141 Base-Backbone interact. energy: 1.701 local terms energy: -450.470189 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -85.709 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -65.875 tors. eta vs tors. theta energy: -126.940 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1587.206963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.206963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.037786 (E_RNA) where: Base-Base interactions energy: -1128.359 where: short stacking energy: -476.510 Base-Backbone interact. energy: -1.653 local terms energy: -461.025797 where: bonds (distance) C4'-P energy: -84.016 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -101.690 flat angles P-C4'-P energy: -66.101 tors. eta vs tors. theta energy: -128.326 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1509.470950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.470950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.505313 (E_RNA) where: Base-Base interactions energy: -1075.652 where: short stacking energy: -435.139 Base-Backbone interact. energy: 1.531 local terms energy: -436.384689 where: bonds (distance) C4'-P energy: -80.648 bonds (distance) P-C4' energy: -78.569 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -120.892 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1457.134782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.134782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.499625 (E_RNA) where: Base-Base interactions energy: -1051.732 where: short stacking energy: -431.229 Base-Backbone interact. energy: -2.535 local terms energy: -406.232622 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -123.613 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1373.469683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.469683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.432895 (E_RNA) where: Base-Base interactions energy: -993.211 where: short stacking energy: -391.921 Base-Backbone interact. energy: 2.327 local terms energy: -386.548891 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -92.366 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -108.836 Dist. restrs. and SS energy: 3.963 (S_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: 383 Temperature: 1.200000 Total energy: -1336.923565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.923565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.631807 (E_RNA) where: Base-Base interactions energy: -959.823 where: short stacking energy: -391.067 Base-Backbone interact. energy: -0.324 local terms energy: -379.484419 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -73.157 flat angles C4'-P-C4' energy: -88.221 flat angles P-C4'-P energy: -59.482 tors. eta vs tors. theta energy: -106.133 Dist. restrs. and SS energy: 2.708 (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: 383 Temperature: 1.250000 Total energy: -1292.611318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.611318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.932689 (E_RNA) where: Base-Base interactions energy: -937.871 where: short stacking energy: -386.347 Base-Backbone interact. energy: 1.264 local terms energy: -361.325985 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -80.480 flat angles C4'-P-C4' energy: -86.427 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -95.228 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1243.970595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.970595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.317551 (E_RNA) where: Base-Base interactions energy: -895.220 where: short stacking energy: -360.908 Base-Backbone interact. energy: -0.108 local terms energy: -352.989614 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -74.536 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1193.314189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.314189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.457965 (E_RNA) where: Base-Base interactions energy: -864.173 where: short stacking energy: -358.622 Base-Backbone interact. energy: -1.737 local terms energy: -340.547353 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -77.652 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1598.025151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.025151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.549916 (E_RNA) where: Base-Base interactions energy: -1130.007 where: short stacking energy: -456.880 Base-Backbone interact. energy: -1.861 local terms energy: -467.682192 where: bonds (distance) C4'-P energy: -93.298 bonds (distance) P-C4' energy: -84.551 flat angles C4'-P-C4' energy: -99.890 flat angles P-C4'-P energy: -66.401 tors. eta vs tors. theta energy: -123.542 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1613.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.673046 (E_RNA) where: Base-Base interactions energy: -1131.443 where: short stacking energy: -456.131 Base-Backbone interact. energy: -1.147 local terms energy: -482.082997 where: bonds (distance) C4'-P energy: -90.908 bonds (distance) P-C4' energy: -88.155 flat angles C4'-P-C4' energy: -103.936 flat angles P-C4'-P energy: -69.567 tors. eta vs tors. theta energy: -129.517 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1534.614603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.614603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.264175 (E_RNA) where: Base-Base interactions energy: -1090.448 where: short stacking energy: -436.058 Base-Backbone interact. energy: -1.052 local terms energy: -443.764084 where: bonds (distance) C4'-P energy: -75.040 bonds (distance) P-C4' energy: -87.948 flat angles C4'-P-C4' energy: -90.751 flat angles P-C4'-P energy: -65.983 tors. eta vs tors. theta energy: -124.043 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1505.128871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.128871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.065660 (E_RNA) where: Base-Base interactions energy: -1080.412 where: short stacking energy: -440.206 Base-Backbone interact. energy: -1.924 local terms energy: -423.729256 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -76.072 flat angles C4'-P-C4' energy: -89.692 flat angles P-C4'-P energy: -61.649 tors. eta vs tors. theta energy: -127.484 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1418.284597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.284597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.358317 (E_RNA) where: Base-Base interactions energy: -1016.137 where: short stacking energy: -429.771 Base-Backbone interact. energy: 1.232 local terms energy: -406.453372 where: bonds (distance) C4'-P energy: -72.751 bonds (distance) P-C4' energy: -79.173 flat angles C4'-P-C4' energy: -82.116 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -114.028 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1365.897533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.897533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.340974 (E_RNA) where: Base-Base interactions energy: -980.930 where: short stacking energy: -399.537 Base-Backbone interact. energy: -1.649 local terms energy: -390.762000 where: bonds (distance) C4'-P energy: -76.664 bonds (distance) P-C4' energy: -73.542 flat angles C4'-P-C4' energy: -84.879 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -100.782 Dist. restrs. and SS energy: 7.443 (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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1349.108536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.108536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.124771 (E_RNA) where: Base-Base interactions energy: -955.559 where: short stacking energy: -376.261 Base-Backbone interact. energy: -1.069 local terms energy: -394.497291 where: bonds (distance) C4'-P energy: -71.772 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -93.147 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -96.933 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1274.049853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.049853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.275069 (E_RNA) where: Base-Base interactions energy: -908.081 where: short stacking energy: -346.952 Base-Backbone interact. energy: 2.192 local terms energy: -370.385961 where: bonds (distance) C4'-P energy: -71.968 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -88.624 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1214.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.206925 (E_RNA) where: Base-Base interactions energy: -858.159 where: short stacking energy: -338.053 Base-Backbone interact. energy: -0.430 local terms energy: -367.617259 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -95.759 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1225.956312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.956312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.479766 (E_RNA) where: Base-Base interactions energy: -888.570 where: short stacking energy: -330.416 Base-Backbone interact. energy: 4.111 local terms energy: -345.021074 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -87.790 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1622.269896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.269896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.319351 (E_RNA) where: Base-Base interactions energy: -1156.320 where: short stacking energy: -465.016 Base-Backbone interact. energy: -1.618 local terms energy: -465.381638 where: bonds (distance) C4'-P energy: -75.763 bonds (distance) P-C4' energy: -95.208 flat angles C4'-P-C4' energy: -103.195 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -128.537 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1612.538902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.538902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.052706 (E_RNA) where: Base-Base interactions energy: -1153.185 where: short stacking energy: -470.902 Base-Backbone interact. energy: -0.052 local terms energy: -459.816169 where: bonds (distance) C4'-P energy: -91.615 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -92.038 flat angles P-C4'-P energy: -63.020 tors. eta vs tors. theta energy: -130.256 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1546.511424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.511424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.791718 (E_RNA) where: Base-Base interactions energy: -1094.745 where: short stacking energy: -443.309 Base-Backbone interact. energy: 0.452 local terms energy: -456.499054 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -85.641 flat angles C4'-P-C4' energy: -96.974 flat angles P-C4'-P energy: -69.550 tors. eta vs tors. theta energy: -127.721 Dist. restrs. and SS energy: 4.280 (S_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: 385 Temperature: 1.050000 Total energy: -1475.681210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.681210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.187875 (E_RNA) where: Base-Base interactions energy: -1052.623 where: short stacking energy: -420.945 Base-Backbone interact. energy: 5.675 local terms energy: -430.240718 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -96.991 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -105.670 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1477.291782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.291782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.526013 (E_RNA) where: Base-Base interactions energy: -1041.873 where: short stacking energy: -424.769 Base-Backbone interact. energy: -0.901 local terms energy: -435.752127 where: bonds (distance) C4'-P energy: -77.181 bonds (distance) P-C4' energy: -88.779 flat angles C4'-P-C4' energy: -83.803 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -126.694 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1401.852490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.852490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.717159 (E_RNA) where: Base-Base interactions energy: -1014.622 where: short stacking energy: -409.818 Base-Backbone interact. energy: 0.629 local terms energy: -397.723880 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -87.582 flat angles C4'-P-C4' energy: -89.297 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -107.257 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1349.629263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.629263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.435612 (E_RNA) where: Base-Base interactions energy: -962.637 where: short stacking energy: -394.191 Base-Backbone interact. energy: -2.509 local terms energy: -387.289290 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -76.743 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -61.473 tors. eta vs tors. theta energy: -99.486 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1263.155981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.155981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.109970 (E_RNA) where: Base-Base interactions energy: -906.932 where: short stacking energy: -354.825 Base-Backbone interact. energy: -0.764 local terms energy: -359.414186 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -75.669 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: 3.954 (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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1267.845271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.845271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.009080 (E_RNA) where: Base-Base interactions energy: -914.777 where: short stacking energy: -346.898 Base-Backbone interact. energy: -2.523 local terms energy: -352.709679 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -86.305 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1217.898062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.898062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.556848 (E_RNA) where: Base-Base interactions energy: -877.706 where: short stacking energy: -333.901 Base-Backbone interact. energy: -1.179 local terms energy: -343.672165 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1604.866245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.866245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.766426 (E_RNA) where: Base-Base interactions energy: -1144.704 where: short stacking energy: -440.853 Base-Backbone interact. energy: 1.434 local terms energy: -462.496387 where: bonds (distance) C4'-P energy: -91.298 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -89.453 flat angles P-C4'-P energy: -68.080 tors. eta vs tors. theta energy: -124.255 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1608.723514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.723514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.968241 (E_RNA) where: Base-Base interactions energy: -1136.350 where: short stacking energy: -456.130 Base-Backbone interact. energy: -2.141 local terms energy: -471.477593 where: bonds (distance) C4'-P energy: -91.294 bonds (distance) P-C4' energy: -82.586 flat angles C4'-P-C4' energy: -101.471 flat angles P-C4'-P energy: -64.562 tors. eta vs tors. theta energy: -131.565 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1523.541872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.541872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.966892 (E_RNA) where: Base-Base interactions energy: -1083.628 where: short stacking energy: -443.382 Base-Backbone interact. energy: -1.367 local terms energy: -440.971604 where: bonds (distance) C4'-P energy: -83.664 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -90.692 flat angles P-C4'-P energy: -61.564 tors. eta vs tors. theta energy: -122.182 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1525.408329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.408329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.986183 (E_RNA) where: Base-Base interactions energy: -1075.738 where: short stacking energy: -452.451 Base-Backbone interact. energy: 0.872 local terms energy: -454.120513 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -97.031 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -135.829 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1460.640355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.640355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.612393 (E_RNA) where: Base-Base interactions energy: -1049.320 where: short stacking energy: -422.857 Base-Backbone interact. energy: -2.905 local terms energy: -410.387703 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -83.479 flat angles C4'-P-C4' energy: -93.080 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1424.958151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.958151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.235735 (E_RNA) where: Base-Base interactions energy: -1033.736 where: short stacking energy: -402.367 Base-Backbone interact. energy: -2.338 local terms energy: -393.161448 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -70.540 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -106.113 Dist. restrs. and SS energy: 4.278 (S_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: 386 Temperature: 1.200000 Total energy: -1335.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.014238 (E_RNA) where: Base-Base interactions energy: -947.755 where: short stacking energy: -386.826 Base-Backbone interact. energy: -1.441 local terms energy: -388.818760 where: bonds (distance) C4'-P energy: -70.112 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -85.625 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -101.762 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1295.988583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.988583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.200312 (E_RNA) where: Base-Base interactions energy: -919.395 where: short stacking energy: -375.124 Base-Backbone interact. energy: -0.537 local terms energy: -380.267511 where: bonds (distance) C4'-P energy: -70.392 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -88.381 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -101.033 Dist. restrs. and SS energy: 4.212 (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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1278.668094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.668094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.539213 (E_RNA) where: Base-Base interactions energy: -913.058 where: short stacking energy: -350.698 Base-Backbone interact. energy: 0.481 local terms energy: -369.961900 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -75.695 flat angles C4'-P-C4' energy: -89.597 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -87.368 Dist. restrs. and SS energy: 3.871 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1229.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.696512 (E_RNA) where: Base-Base interactions energy: -894.409 where: short stacking energy: -363.622 Base-Backbone interact. energy: -0.586 local terms energy: -337.701221 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -90.130 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1604.349835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.349835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.653527 (E_RNA) where: Base-Base interactions energy: -1131.788 where: short stacking energy: -467.594 Base-Backbone interact. energy: -2.032 local terms energy: -471.833354 where: bonds (distance) C4'-P energy: -82.709 bonds (distance) P-C4' energy: -78.018 flat angles C4'-P-C4' energy: -103.510 flat angles P-C4'-P energy: -72.852 tors. eta vs tors. theta energy: -134.744 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1591.617438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.617438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.765481 (E_RNA) where: Base-Base interactions energy: -1139.195 where: short stacking energy: -446.243 Base-Backbone interact. energy: -1.054 local terms energy: -452.516180 where: bonds (distance) C4'-P energy: -91.594 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -92.678 flat angles P-C4'-P energy: -68.941 tors. eta vs tors. theta energy: -117.890 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1515.936693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.936693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.264405 (E_RNA) where: Base-Base interactions energy: -1101.310 where: short stacking energy: -454.706 Base-Backbone interact. energy: -0.549 local terms energy: -422.405393 where: bonds (distance) C4'-P energy: -82.744 bonds (distance) P-C4' energy: -83.605 flat angles C4'-P-C4' energy: -83.268 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -122.992 Dist. restrs. and SS energy: 8.328 (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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1513.255032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.255032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.896325 (E_RNA) where: Base-Base interactions energy: -1063.626 where: short stacking energy: -438.344 Base-Backbone interact. energy: -1.846 local terms energy: -448.424186 where: bonds (distance) C4'-P energy: -78.229 bonds (distance) P-C4' energy: -84.384 flat angles C4'-P-C4' energy: -102.785 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -125.348 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1447.645970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.487451 (E_RNA) where: Base-Base interactions energy: -1029.071 where: short stacking energy: -428.351 Base-Backbone interact. energy: -1.099 local terms energy: -426.317621 where: bonds (distance) C4'-P energy: -72.829 bonds (distance) P-C4' energy: -80.003 flat angles C4'-P-C4' energy: -85.092 flat angles P-C4'-P energy: -69.952 tors. eta vs tors. theta energy: -118.441 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1428.682614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.682614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.993059 (E_RNA) where: Base-Base interactions energy: -1047.805 where: short stacking energy: -427.687 Base-Backbone interact. energy: -1.069 local terms energy: -388.118318 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -86.633 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -112.891 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1316.043605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.043605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.202162 (E_RNA) where: Base-Base interactions energy: -933.066 where: short stacking energy: -361.992 Base-Backbone interact. energy: 1.052 local terms energy: -386.188011 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1295.179976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.179976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.078887 (E_RNA) where: Base-Base interactions energy: -931.135 where: short stacking energy: -368.271 Base-Backbone interact. energy: -0.090 local terms energy: -369.853967 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -71.900 flat angles C4'-P-C4' energy: -86.629 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -101.028 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1223.822916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.822916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.686381 (E_RNA) where: Base-Base interactions energy: -895.131 where: short stacking energy: -377.041 Base-Backbone interact. energy: -0.631 local terms energy: -343.924669 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -96.796 Dist. restrs. and SS energy: 15.863 (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: 387 Temperature: 1.350000 Total energy: -1206.892045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.892045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.425860 (E_RNA) where: Base-Base interactions energy: -913.292 where: short stacking energy: -365.244 Base-Backbone interact. energy: -1.018 local terms energy: -296.115066 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -77.968 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1625.013758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.013758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.958871 (E_RNA) where: Base-Base interactions energy: -1156.785 where: short stacking energy: -455.100 Base-Backbone interact. energy: -1.739 local terms energy: -467.435691 where: bonds (distance) C4'-P energy: -84.885 bonds (distance) P-C4' energy: -89.009 flat angles C4'-P-C4' energy: -95.537 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -126.446 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1580.759510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.759510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.628986 (E_RNA) where: Base-Base interactions energy: -1143.496 where: short stacking energy: -467.604 Base-Backbone interact. energy: 7.493 local terms energy: -445.625298 where: bonds (distance) C4'-P energy: -83.153 bonds (distance) P-C4' energy: -76.294 flat angles C4'-P-C4' energy: -92.078 flat angles P-C4'-P energy: -69.428 tors. eta vs tors. theta energy: -124.672 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1534.576331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.576331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.448732 (E_RNA) where: Base-Base interactions energy: -1086.776 where: short stacking energy: -443.013 Base-Backbone interact. energy: 0.256 local terms energy: -451.928368 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -88.604 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -121.822 Dist. restrs. and SS energy: 3.872 (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: 388 Temperature: 1.050000 Total energy: -1504.448168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.513815 (E_RNA) where: Base-Base interactions energy: -1090.362 where: short stacking energy: -445.820 Base-Backbone interact. energy: -2.756 local terms energy: -416.396052 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -80.923 flat angles C4'-P-C4' energy: -93.587 flat angles P-C4'-P energy: -58.690 tors. eta vs tors. theta energy: -124.089 Dist. restrs. and SS energy: 5.066 (S_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: -1448.758575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.758575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.465247 (E_RNA) where: Base-Base interactions energy: -1031.186 where: short stacking energy: -405.031 Base-Backbone interact. energy: -0.500 local terms energy: -418.778675 where: bonds (distance) C4'-P energy: -85.862 bonds (distance) P-C4' energy: -78.566 flat angles C4'-P-C4' energy: -88.418 flat angles P-C4'-P energy: -60.568 tors. eta vs tors. theta energy: -105.365 Dist. restrs. and SS energy: 1.707 (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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1419.156278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.156278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.848233 (E_RNA) where: Base-Base interactions energy: -1035.369 where: short stacking energy: -396.709 Base-Backbone interact. energy: -0.979 local terms energy: -385.500565 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -81.613 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -115.944 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1337.735191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.735191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.824559 (E_RNA) where: Base-Base interactions energy: -962.697 where: short stacking energy: -394.601 Base-Backbone interact. energy: 0.616 local terms energy: -382.742885 where: bonds (distance) C4'-P energy: -71.742 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -106.231 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1285.806295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.806295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.955748 (E_RNA) where: Base-Base interactions energy: -945.469 where: short stacking energy: -361.865 Base-Backbone interact. energy: -0.288 local terms energy: -352.198840 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 12.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1264.453022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.453022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.234748 (E_RNA) where: Base-Base interactions energy: -907.895 where: short stacking energy: -361.577 Base-Backbone interact. energy: -2.659 local terms energy: -356.680271 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: -98.229 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1200.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.647054 (E_RNA) where: Base-Base interactions energy: -854.193 where: short stacking energy: -351.540 Base-Backbone interact. energy: 0.347 local terms energy: -355.800964 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -86.862 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -97.623 Dist. restrs. and SS energy: 8.658 (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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1619.198638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.198638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.631611 (E_RNA) where: Base-Base interactions energy: -1153.246 where: short stacking energy: -466.608 Base-Backbone interact. energy: -2.043 local terms energy: -465.342233 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -85.561 flat angles C4'-P-C4' energy: -96.163 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -134.247 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1557.864098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.864098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.367714 (E_RNA) where: Base-Base interactions energy: -1099.881 where: short stacking energy: -433.548 Base-Backbone interact. energy: 1.107 local terms energy: -460.593256 where: bonds (distance) C4'-P energy: -93.325 bonds (distance) P-C4' energy: -87.869 flat angles C4'-P-C4' energy: -94.025 flat angles P-C4'-P energy: -66.216 tors. eta vs tors. theta energy: -119.159 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1518.704909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.704909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.713526 (E_RNA) where: Base-Base interactions energy: -1076.847 where: short stacking energy: -440.345 Base-Backbone interact. energy: 0.288 local terms energy: -445.154143 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -79.833 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -67.588 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1499.995892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.995892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.124807 (E_RNA) where: Base-Base interactions energy: -1069.624 where: short stacking energy: -416.234 Base-Backbone interact. energy: -2.570 local terms energy: -428.930656 where: bonds (distance) C4'-P energy: -75.892 bonds (distance) P-C4' energy: -91.996 flat angles C4'-P-C4' energy: -84.291 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -110.831 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1433.710093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.710093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.145096 (E_RNA) where: Base-Base interactions energy: -1034.117 where: short stacking energy: -412.407 Base-Backbone interact. energy: -0.462 local terms energy: -400.565770 where: bonds (distance) C4'-P energy: -79.113 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -111.777 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1414.471108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.193112 (E_RNA) where: Base-Base interactions energy: -1015.110 where: short stacking energy: -401.764 Base-Backbone interact. energy: -1.616 local terms energy: -400.467591 where: bonds (distance) C4'-P energy: -76.659 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -92.589 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -108.268 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1336.790603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.790603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.521967 (E_RNA) where: Base-Base interactions energy: -955.838 where: short stacking energy: -379.397 Base-Backbone interact. energy: 3.261 local terms energy: -388.945008 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -83.843 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -106.481 Dist. restrs. and SS energy: 4.731 (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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1319.073805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.073805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.093948 (E_RNA) where: Base-Base interactions energy: -950.869 where: short stacking energy: -371.578 Base-Backbone interact. energy: -2.569 local terms energy: -367.655639 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -92.507 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -105.867 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1265.931035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.931035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.442834 (E_RNA) where: Base-Base interactions energy: -912.449 where: short stacking energy: -358.389 Base-Backbone interact. energy: -1.475 local terms energy: -356.518535 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -96.382 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1228.297759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.297759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.224116 (E_RNA) where: Base-Base interactions energy: -897.376 where: short stacking energy: -356.403 Base-Backbone interact. energy: -2.211 local terms energy: -336.637548 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -97.993 Dist. restrs. and SS energy: 7.926 (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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1615.294131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.294131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.910007 (E_RNA) where: Base-Base interactions energy: -1156.382 where: short stacking energy: -469.498 Base-Backbone interact. energy: -2.496 local terms energy: -457.032239 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -80.142 flat angles C4'-P-C4' energy: -101.840 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -129.060 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1573.825480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.825480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.536042 (E_RNA) where: Base-Base interactions energy: -1125.297 where: short stacking energy: -456.409 Base-Backbone interact. energy: -1.853 local terms energy: -449.385376 where: bonds (distance) C4'-P energy: -81.648 bonds (distance) P-C4' energy: -83.548 flat angles C4'-P-C4' energy: -93.952 flat angles P-C4'-P energy: -61.477 tors. eta vs tors. theta energy: -128.761 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1545.583668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.583668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.047341 (E_RNA) where: Base-Base interactions energy: -1094.655 where: short stacking energy: -441.319 Base-Backbone interact. energy: -1.150 local terms energy: -454.243235 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -87.957 flat angles C4'-P-C4' energy: -93.685 flat angles P-C4'-P energy: -61.547 tors. eta vs tors. theta energy: -129.360 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1537.265187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.265187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.697873 (E_RNA) where: Base-Base interactions energy: -1113.521 where: short stacking energy: -435.055 Base-Backbone interact. energy: -0.058 local terms energy: -424.119547 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -78.426 flat angles C4'-P-C4' energy: -86.511 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -125.009 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1474.852381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.852381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.577886 (E_RNA) where: Base-Base interactions energy: -1058.221 where: short stacking energy: -430.820 Base-Backbone interact. energy: 1.765 local terms energy: -422.121894 where: bonds (distance) C4'-P energy: -69.380 bonds (distance) P-C4' energy: -79.940 flat angles C4'-P-C4' energy: -91.069 flat angles P-C4'-P energy: -66.429 tors. eta vs tors. theta energy: -115.304 Dist. restrs. and SS energy: 3.726 (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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1421.714719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.714719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.689723 (E_RNA) where: Base-Base interactions energy: -1023.994 where: short stacking energy: -427.760 Base-Backbone interact. energy: -1.302 local terms energy: -397.394257 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -87.862 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -113.028 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1330.253993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.253993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.386298 (E_RNA) where: Base-Base interactions energy: -953.780 where: short stacking energy: -387.697 Base-Backbone interact. energy: -0.283 local terms energy: -379.322964 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -85.722 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -94.897 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1276.655660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.655660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.960919 (E_RNA) where: Base-Base interactions energy: -922.860 where: short stacking energy: -358.906 Base-Backbone interact. energy: -2.112 local terms energy: -353.989166 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -90.882 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1263.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.851748 (E_RNA) where: Base-Base interactions energy: -917.027 where: short stacking energy: -359.013 Base-Backbone interact. energy: 1.825 local terms energy: -351.649738 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -84.985 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1200.919491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.919491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.572691 (E_RNA) where: Base-Base interactions energy: -867.484 where: short stacking energy: -354.798 Base-Backbone interact. energy: -1.469 local terms energy: -339.619594 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -98.636 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1601.452314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.452314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.590434 (E_RNA) where: Base-Base interactions energy: -1152.754 where: short stacking energy: -453.918 Base-Backbone interact. energy: -1.798 local terms energy: -448.038357 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -89.099 flat angles C4'-P-C4' energy: -93.926 flat angles P-C4'-P energy: -63.924 tors. eta vs tors. theta energy: -131.929 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1599.348684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.348684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.582768 (E_RNA) where: Base-Base interactions energy: -1148.815 where: short stacking energy: -464.311 Base-Backbone interact. energy: -2.511 local terms energy: -449.257455 where: bonds (distance) C4'-P energy: -77.889 bonds (distance) P-C4' energy: -81.946 flat angles C4'-P-C4' energy: -90.493 flat angles P-C4'-P energy: -65.945 tors. eta vs tors. theta energy: -132.985 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1515.208200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.208200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.909107 (E_RNA) where: Base-Base interactions energy: -1083.463 where: short stacking energy: -441.059 Base-Backbone interact. energy: 0.218 local terms energy: -436.664103 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -81.498 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -122.401 Dist. restrs. and SS energy: 4.701 (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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1513.726313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.726313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.348269 (E_RNA) where: Base-Base interactions energy: -1086.441 where: short stacking energy: -420.961 Base-Backbone interact. energy: -0.997 local terms energy: -426.909656 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -88.389 flat angles P-C4'-P energy: -67.152 tors. eta vs tors. theta energy: -124.342 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1454.494811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.494811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.390189 (E_RNA) where: Base-Base interactions energy: -1063.176 where: short stacking energy: -412.841 Base-Backbone interact. energy: -1.299 local terms energy: -393.915307 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -77.227 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -63.436 tors. eta vs tors. theta energy: -109.654 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1433.389308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.389308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.361309 (E_RNA) where: Base-Base interactions energy: -1011.025 where: short stacking energy: -412.072 Base-Backbone interact. energy: -1.181 local terms energy: -423.155567 where: bonds (distance) C4'-P energy: -73.677 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -68.703 tors. eta vs tors. theta energy: -121.530 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1327.729414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.729414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.024560 (E_RNA) where: Base-Base interactions energy: -976.476 where: short stacking energy: -396.757 Base-Backbone interact. energy: 3.377 local terms energy: -362.925453 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -76.559 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -101.572 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1294.858350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.858350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.385993 (E_RNA) where: Base-Base interactions energy: -935.930 where: short stacking energy: -352.894 Base-Backbone interact. energy: -0.298 local terms energy: -359.158450 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -57.468 tors. eta vs tors. theta energy: -99.582 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1279.076074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.076074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.376447 (E_RNA) where: Base-Base interactions energy: -929.142 where: short stacking energy: -387.426 Base-Backbone interact. energy: 6.130 local terms energy: -359.364737 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -103.359 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1196.951461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.951461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.991236 (E_RNA) where: Base-Base interactions energy: -870.137 where: short stacking energy: -342.648 Base-Backbone interact. energy: -1.986 local terms energy: -331.868406 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1616.261951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.261951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.507474 (E_RNA) where: Base-Base interactions energy: -1156.311 where: short stacking energy: -471.409 Base-Backbone interact. energy: -3.590 local terms energy: -457.606054 where: bonds (distance) C4'-P energy: -81.342 bonds (distance) P-C4' energy: -79.580 flat angles C4'-P-C4' energy: -95.422 flat angles P-C4'-P energy: -72.213 tors. eta vs tors. theta energy: -129.049 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1586.716475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.716475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.146352 (E_RNA) where: Base-Base interactions energy: -1134.491 where: short stacking energy: -462.263 Base-Backbone interact. energy: -1.646 local terms energy: -452.009696 where: bonds (distance) C4'-P energy: -83.120 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -95.691 flat angles P-C4'-P energy: -63.735 tors. eta vs tors. theta energy: -124.880 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1519.434350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.434350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.450979 (E_RNA) where: Base-Base interactions energy: -1097.920 where: short stacking energy: -457.977 Base-Backbone interact. energy: 2.014 local terms energy: -426.544504 where: bonds (distance) C4'-P energy: -75.861 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -95.563 flat angles P-C4'-P energy: -62.722 tors. eta vs tors. theta energy: -123.412 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1516.594689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.594689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.313827 (E_RNA) where: Base-Base interactions energy: -1077.004 where: short stacking energy: -429.998 Base-Backbone interact. energy: -0.716 local terms energy: -439.594407 where: bonds (distance) C4'-P energy: -65.165 bonds (distance) P-C4' energy: -83.083 flat angles C4'-P-C4' energy: -102.351 flat angles P-C4'-P energy: -60.928 tors. eta vs tors. theta energy: -128.067 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1447.154483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.217657 (E_RNA) where: Base-Base interactions energy: -1042.088 where: short stacking energy: -420.226 Base-Backbone interact. energy: 4.488 local terms energy: -411.618346 where: bonds (distance) C4'-P energy: -76.405 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -120.135 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1409.538583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.538583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.726714 (E_RNA) where: Base-Base interactions energy: -1017.717 where: short stacking energy: -411.673 Base-Backbone interact. energy: -0.462 local terms energy: -396.547183 where: bonds (distance) C4'-P energy: -76.721 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -87.103 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -108.021 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1312.326282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.326282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.255662 (E_RNA) where: Base-Base interactions energy: -929.810 where: short stacking energy: -372.784 Base-Backbone interact. energy: -2.061 local terms energy: -384.385122 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -72.283 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -97.396 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1330.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.196713 (E_RNA) where: Base-Base interactions energy: -964.831 where: short stacking energy: -388.270 Base-Backbone interact. energy: -1.027 local terms energy: -366.338512 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -98.811 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1224.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.999438 (E_RNA) where: Base-Base interactions energy: -892.871 where: short stacking energy: -350.677 Base-Backbone interact. energy: -0.404 local terms energy: -335.723873 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -86.079 Dist. restrs. and SS energy: 4.508 (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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1216.038245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.038245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.904100 (E_RNA) where: Base-Base interactions energy: -872.903 where: short stacking energy: -338.960 Base-Backbone interact. energy: 2.601 local terms energy: -349.602074 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1608.815977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.815977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.761864 (E_RNA) where: Base-Base interactions energy: -1158.366 where: short stacking energy: -464.861 Base-Backbone interact. energy: -2.515 local terms energy: -448.880746 where: bonds (distance) C4'-P energy: -79.002 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -91.384 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: -134.445 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1576.857337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.857337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.542445 (E_RNA) where: Base-Base interactions energy: -1141.530 where: short stacking energy: -481.795 Base-Backbone interact. energy: 0.724 local terms energy: -437.736779 where: bonds (distance) C4'-P energy: -82.467 bonds (distance) P-C4' energy: -81.375 flat angles C4'-P-C4' energy: -85.631 flat angles P-C4'-P energy: -64.308 tors. eta vs tors. theta energy: -123.957 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1540.301250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.301250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.995236 (E_RNA) where: Base-Base interactions energy: -1115.048 where: short stacking energy: -435.950 Base-Backbone interact. energy: 1.189 local terms energy: -428.135978 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -80.527 flat angles P-C4'-P energy: -72.436 tors. eta vs tors. theta energy: -120.844 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1500.368574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.368574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.106612 (E_RNA) where: Base-Base interactions energy: -1056.412 where: short stacking energy: -435.303 Base-Backbone interact. energy: -4.327 local terms energy: -445.367462 where: bonds (distance) C4'-P energy: -85.304 bonds (distance) P-C4' energy: -74.374 flat angles C4'-P-C4' energy: -93.506 flat angles P-C4'-P energy: -59.534 tors. eta vs tors. theta energy: -132.650 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1436.835297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.835297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.140882 (E_RNA) where: Base-Base interactions energy: -1040.998 where: short stacking energy: -420.785 Base-Backbone interact. energy: -0.738 local terms energy: -396.405277 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -88.576 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -123.203 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1425.955407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.955407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.034696 (E_RNA) where: Base-Base interactions energy: -1035.887 where: short stacking energy: -383.976 Base-Backbone interact. energy: -1.981 local terms energy: -392.167358 where: bonds (distance) C4'-P energy: -74.611 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -108.405 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1328.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.069537 (E_RNA) where: Base-Base interactions energy: -937.495 where: short stacking energy: -379.618 Base-Backbone interact. energy: 4.015 local terms energy: -398.589158 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -87.087 flat angles C4'-P-C4' energy: -82.446 flat angles P-C4'-P energy: -62.901 tors. eta vs tors. theta energy: -96.293 Dist. restrs. and SS energy: 3.145 (S_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: 393 Temperature: 1.250000 Total energy: -1306.206129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.206129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.980559 (E_RNA) where: Base-Base interactions energy: -937.597 where: short stacking energy: -385.001 Base-Backbone interact. energy: -2.859 local terms energy: -374.524765 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -79.000 flat angles P-C4'-P energy: -60.488 tors. eta vs tors. theta energy: -100.251 Dist. restrs. and SS energy: 8.774 (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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1250.852389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.852389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.197938 (E_RNA) where: Base-Base interactions energy: -896.431 where: short stacking energy: -357.918 Base-Backbone interact. energy: 2.509 local terms energy: -362.275822 where: bonds (distance) C4'-P energy: -77.940 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -78.224 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: 5.346 (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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1186.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.653645 (E_RNA) where: Base-Base interactions energy: -863.613 where: short stacking energy: -334.153 Base-Backbone interact. energy: 1.212 local terms energy: -335.252317 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -89.108 Dist. restrs. and SS energy: 11.617 (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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1605.675218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.675218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.865880 (E_RNA) where: Base-Base interactions energy: -1149.410 where: short stacking energy: -457.623 Base-Backbone interact. energy: -2.325 local terms energy: -455.131262 where: bonds (distance) C4'-P energy: -82.387 bonds (distance) P-C4' energy: -86.988 flat angles C4'-P-C4' energy: -99.933 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -125.938 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1576.576776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.576776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.343062 (E_RNA) where: Base-Base interactions energy: -1124.571 where: short stacking energy: -442.868 Base-Backbone interact. energy: -0.486 local terms energy: -453.286509 where: bonds (distance) C4'-P energy: -85.392 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -92.576 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -130.362 Dist. restrs. and SS energy: 1.766 (S_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: 394 Temperature: 1.000000 Total energy: -1534.293696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.293696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.217893 (E_RNA) where: Base-Base interactions energy: -1080.358 where: short stacking energy: -451.837 Base-Backbone interact. energy: -0.300 local terms energy: -454.559565 where: bonds (distance) C4'-P energy: -83.452 bonds (distance) P-C4' energy: -78.734 flat angles C4'-P-C4' energy: -96.335 flat angles P-C4'-P energy: -69.703 tors. eta vs tors. theta energy: -126.335 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1508.044240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.044240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.776370 (E_RNA) where: Base-Base interactions energy: -1065.727 where: short stacking energy: -458.083 Base-Backbone interact. energy: -2.052 local terms energy: -443.996914 where: bonds (distance) C4'-P energy: -81.034 bonds (distance) P-C4' energy: -95.240 flat angles C4'-P-C4' energy: -90.230 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -121.870 Dist. restrs. and SS energy: 3.732 (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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1457.023215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.023215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.874349 (E_RNA) where: Base-Base interactions energy: -1050.608 where: short stacking energy: -403.329 Base-Backbone interact. energy: 2.397 local terms energy: -413.663024 where: bonds (distance) C4'-P energy: -77.097 bonds (distance) P-C4' energy: -87.289 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -106.057 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1433.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.285032 (E_RNA) where: Base-Base interactions energy: -1032.921 where: short stacking energy: -432.510 Base-Backbone interact. energy: -0.586 local terms energy: -401.778330 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -87.476 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -122.605 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1364.176048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.176048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.648384 (E_RNA) where: Base-Base interactions energy: -994.765 where: short stacking energy: -393.576 Base-Backbone interact. energy: -1.301 local terms energy: -369.581940 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -98.087 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1309.905451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.905451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.587162 (E_RNA) where: Base-Base interactions energy: -940.833 where: short stacking energy: -377.547 Base-Backbone interact. energy: 2.309 local terms energy: -376.062475 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -61.146 tors. eta vs tors. theta energy: -102.887 Dist. restrs. and SS energy: 4.682 (S_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: 394 Temperature: 1.300000 Total energy: -1261.019113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.019113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.549033 (E_RNA) where: Base-Base interactions energy: -912.925 where: short stacking energy: -373.482 Base-Backbone interact. energy: -1.453 local terms energy: -360.170662 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1186.121693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.121693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.687954 (E_RNA) where: Base-Base interactions energy: -860.076 where: short stacking energy: -346.144 Base-Backbone interact. energy: -1.492 local terms energy: -333.120126 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: 8.566 (S_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: -1601.063293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.063293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.634978 (E_RNA) where: Base-Base interactions energy: -1134.245 where: short stacking energy: -460.755 Base-Backbone interact. energy: -0.231 local terms energy: -468.159033 where: bonds (distance) C4'-P energy: -79.349 bonds (distance) P-C4' energy: -84.119 flat angles C4'-P-C4' energy: -100.295 flat angles P-C4'-P energy: -75.093 tors. eta vs tors. theta energy: -129.302 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1581.023050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.023050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.672124 (E_RNA) where: Base-Base interactions energy: -1128.140 where: short stacking energy: -456.338 Base-Backbone interact. energy: 3.936 local terms energy: -458.468667 where: bonds (distance) C4'-P energy: -85.215 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -95.759 flat angles P-C4'-P energy: -74.657 tors. eta vs tors. theta energy: -126.789 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: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1534.312242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.312242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.857932 (E_RNA) where: Base-Base interactions energy: -1105.705 where: short stacking energy: -442.257 Base-Backbone interact. energy: 0.032 local terms energy: -431.185750 where: bonds (distance) C4'-P energy: -75.162 bonds (distance) P-C4' energy: -79.887 flat angles C4'-P-C4' energy: -92.048 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -123.207 Dist. restrs. and SS energy: 2.546 (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: 395 Temperature: 1.050000 Total energy: -1518.748195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.748195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.442240 (E_RNA) where: Base-Base interactions energy: -1088.445 where: short stacking energy: -439.722 Base-Backbone interact. energy: 4.753 local terms energy: -436.750212 where: bonds (distance) C4'-P energy: -86.259 bonds (distance) P-C4' energy: -69.012 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -127.069 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: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1425.591356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.591356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.495521 (E_RNA) where: Base-Base interactions energy: -1059.204 where: short stacking energy: -406.990 Base-Backbone interact. energy: -1.303 local terms energy: -368.988174 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -77.332 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -106.495 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1444.497150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.497150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.383726 (E_RNA) where: Base-Base interactions energy: -1014.630 where: short stacking energy: -418.828 Base-Backbone interact. energy: -0.408 local terms energy: -431.345896 where: bonds (distance) C4'-P energy: -75.804 bonds (distance) P-C4' energy: -75.099 flat angles C4'-P-C4' energy: -92.313 flat angles P-C4'-P energy: -63.652 tors. eta vs tors. theta energy: -124.477 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1352.097824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.097824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.489943 (E_RNA) where: Base-Base interactions energy: -978.497 where: short stacking energy: -389.373 Base-Backbone interact. energy: -1.777 local terms energy: -374.215668 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -91.058 flat angles P-C4'-P energy: -60.752 tors. eta vs tors. theta energy: -95.346 Dist. restrs. and SS energy: 2.392 (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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1306.427892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.427892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.374963 (E_RNA) where: Base-Base interactions energy: -940.330 where: short stacking energy: -371.857 Base-Backbone interact. energy: 3.649 local terms energy: -374.693880 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -66.391 flat angles C4'-P-C4' energy: -87.762 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -103.454 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1248.889101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.889101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.462856 (E_RNA) where: Base-Base interactions energy: -914.863 where: short stacking energy: -364.493 Base-Backbone interact. energy: -0.333 local terms energy: -339.266310 where: bonds (distance) C4'-P energy: -65.778 bonds (distance) P-C4' energy: -75.831 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1206.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.814977 (E_RNA) where: Base-Base interactions energy: -869.121 where: short stacking energy: -340.822 Base-Backbone interact. energy: -1.066 local terms energy: -340.628355 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -80.799 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 4.641 (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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1625.125120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.125120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.881258 (E_RNA) where: Base-Base interactions energy: -1156.811 where: short stacking energy: -469.283 Base-Backbone interact. energy: -1.374 local terms energy: -467.696356 where: bonds (distance) C4'-P energy: -91.347 bonds (distance) P-C4' energy: -79.265 flat angles C4'-P-C4' energy: -100.872 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -129.490 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1566.602321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.602321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.294685 (E_RNA) where: Base-Base interactions energy: -1108.369 where: short stacking energy: -451.607 Base-Backbone interact. energy: 0.134 local terms energy: -459.059039 where: bonds (distance) C4'-P energy: -78.124 bonds (distance) P-C4' energy: -89.381 flat angles C4'-P-C4' energy: -91.900 flat angles P-C4'-P energy: -68.830 tors. eta vs tors. theta energy: -130.825 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1540.659268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.659268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.084717 (E_RNA) where: Base-Base interactions energy: -1110.842 where: short stacking energy: -434.768 Base-Backbone interact. energy: -2.270 local terms energy: -430.972392 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -80.878 flat angles C4'-P-C4' energy: -103.230 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -122.895 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1521.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.833681 (E_RNA) where: Base-Base interactions energy: -1086.460 where: short stacking energy: -440.882 Base-Backbone interact. energy: 1.499 local terms energy: -437.872404 where: bonds (distance) C4'-P energy: -71.554 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -94.952 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -127.168 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1437.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.279777 (E_RNA) where: Base-Base interactions energy: -1033.491 where: short stacking energy: -430.301 Base-Backbone interact. energy: 0.006 local terms energy: -413.794793 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -75.023 flat angles C4'-P-C4' energy: -99.887 flat angles P-C4'-P energy: -58.109 tors. eta vs tors. theta energy: -114.828 Dist. restrs. and SS energy: 9.842 (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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1401.218626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.218626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.867130 (E_RNA) where: Base-Base interactions energy: -997.656 where: short stacking energy: -409.337 Base-Backbone interact. energy: 0.760 local terms energy: -404.970773 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -76.240 flat angles C4'-P-C4' energy: -83.698 flat angles P-C4'-P energy: -62.881 tors. eta vs tors. theta energy: -108.201 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1340.351682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.351682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.999393 (E_RNA) where: Base-Base interactions energy: -945.158 where: short stacking energy: -387.396 Base-Backbone interact. energy: -3.665 local terms energy: -396.176514 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -82.178 flat angles C4'-P-C4' energy: -86.135 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -109.420 Dist. restrs. and SS energy: 4.648 (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: 396 Temperature: 1.250000 Total energy: -1304.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.287009 (E_RNA) where: Base-Base interactions energy: -941.713 where: short stacking energy: -383.426 Base-Backbone interact. energy: -0.830 local terms energy: -366.744673 where: bonds (distance) C4'-P energy: -75.034 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -99.303 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1258.599621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.599621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.115707 (E_RNA) where: Base-Base interactions energy: -895.065 where: short stacking energy: -363.613 Base-Backbone interact. energy: 0.217 local terms energy: -378.267619 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -76.468 flat angles C4'-P-C4' energy: -87.694 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -100.630 Dist. restrs. and SS energy: 14.516 (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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1188.712392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.628280 (E_RNA) where: Base-Base interactions energy: -868.937 where: short stacking energy: -337.415 Base-Backbone interact. energy: -0.367 local terms energy: -322.324730 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -78.572 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1642.267063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.267063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.607341 (E_RNA) where: Base-Base interactions energy: -1177.826 where: short stacking energy: -477.807 Base-Backbone interact. energy: 0.553 local terms energy: -466.333611 where: bonds (distance) C4'-P energy: -81.782 bonds (distance) P-C4' energy: -92.234 flat angles C4'-P-C4' energy: -96.490 flat angles P-C4'-P energy: -59.717 tors. eta vs tors. theta energy: -136.112 Dist. restrs. and SS energy: 1.340 (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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1574.228195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.228195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.654078 (E_RNA) where: Base-Base interactions energy: -1124.133 where: short stacking energy: -438.000 Base-Backbone interact. energy: -3.193 local terms energy: -448.328164 where: bonds (distance) C4'-P energy: -86.388 bonds (distance) P-C4' energy: -84.122 flat angles C4'-P-C4' energy: -90.171 flat angles P-C4'-P energy: -63.731 tors. eta vs tors. theta energy: -123.916 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: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1563.920945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.920945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.722612 (E_RNA) where: Base-Base interactions energy: -1122.148 where: short stacking energy: -447.202 Base-Backbone interact. energy: -0.964 local terms energy: -442.610243 where: bonds (distance) C4'-P energy: -86.569 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -94.236 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -118.983 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1487.322741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.322741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.246658 (E_RNA) where: Base-Base interactions energy: -1061.104 where: short stacking energy: -412.793 Base-Backbone interact. energy: -2.138 local terms energy: -427.004262 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -98.872 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -104.825 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1458.141185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.141185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.457565 (E_RNA) where: Base-Base interactions energy: -1074.302 where: short stacking energy: -433.150 Base-Backbone interact. energy: -0.429 local terms energy: -385.726431 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -83.531 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -112.146 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1406.214481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.214481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.156459 (E_RNA) where: Base-Base interactions energy: -988.438 where: short stacking energy: -419.350 Base-Backbone interact. energy: -0.976 local terms energy: -420.741761 where: bonds (distance) C4'-P energy: -83.109 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -120.130 Dist. restrs. and SS energy: 3.942 (S_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: 397 Temperature: 1.200000 Total energy: -1352.624450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.624450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.182884 (E_RNA) where: Base-Base interactions energy: -962.889 where: short stacking energy: -385.951 Base-Backbone interact. energy: -1.409 local terms energy: -391.885019 where: bonds (distance) C4'-P energy: -81.509 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -74.993 flat angles P-C4'-P energy: -59.036 tors. eta vs tors. theta energy: -104.818 Dist. restrs. and SS energy: 3.558 (S_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: 397 Temperature: 1.250000 Total energy: -1274.555271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.555271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.078790 (E_RNA) where: Base-Base interactions energy: -907.642 where: short stacking energy: -374.217 Base-Backbone interact. energy: -0.421 local terms energy: -377.016067 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -64.010 tors. eta vs tors. theta energy: -93.458 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1291.072329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.072329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.104302 (E_RNA) where: Base-Base interactions energy: -894.174 where: short stacking energy: -367.559 Base-Backbone interact. energy: -1.232 local terms energy: -401.698183 where: bonds (distance) C4'-P energy: -78.333 bonds (distance) P-C4' energy: -75.187 flat angles C4'-P-C4' energy: -89.543 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -107.169 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1142.594550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.594550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.453693 (E_RNA) where: Base-Base interactions energy: -792.414 where: short stacking energy: -323.390 Base-Backbone interact. energy: -0.938 local terms energy: -355.101306 where: bonds (distance) C4'-P energy: -82.901 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 5.859 (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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1629.480471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.480471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.809584 (E_RNA) where: Base-Base interactions energy: -1152.024 where: short stacking energy: -449.936 Base-Backbone interact. energy: -2.149 local terms energy: -476.635781 where: bonds (distance) C4'-P energy: -92.342 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -105.140 flat angles P-C4'-P energy: -64.123 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1583.444218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.444218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.045370 (E_RNA) where: Base-Base interactions energy: -1135.269 where: short stacking energy: -442.558 Base-Backbone interact. energy: -3.846 local terms energy: -444.930445 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -103.387 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -123.594 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1565.426960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.426960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.800118 (E_RNA) where: Base-Base interactions energy: -1120.110 where: short stacking energy: -466.077 Base-Backbone interact. energy: -1.993 local terms energy: -445.697034 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -99.828 flat angles P-C4'-P energy: -70.009 tors. eta vs tors. theta energy: -127.652 Dist. restrs. and SS energy: 2.373 (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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1499.313760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.313760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.174144 (E_RNA) where: Base-Base interactions energy: -1060.698 where: short stacking energy: -444.604 Base-Backbone interact. energy: 0.825 local terms energy: -442.300614 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -80.251 flat angles C4'-P-C4' energy: -102.946 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -124.750 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1448.884704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.884704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.984595 (E_RNA) where: Base-Base interactions energy: -1034.553 where: short stacking energy: -424.854 Base-Backbone interact. energy: -1.724 local terms energy: -413.707349 where: bonds (distance) C4'-P energy: -74.021 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -91.528 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -114.482 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1381.402169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.737515 (E_RNA) where: Base-Base interactions energy: -955.382 where: short stacking energy: -400.650 Base-Backbone interact. energy: -2.142 local terms energy: -426.213842 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -90.489 flat angles C4'-P-C4' energy: -89.485 flat angles P-C4'-P energy: -58.827 tors. eta vs tors. theta energy: -111.954 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1348.498161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.498161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.197853 (E_RNA) where: Base-Base interactions energy: -963.071 where: short stacking energy: -381.476 Base-Backbone interact. energy: -0.905 local terms energy: -387.221292 where: bonds (distance) C4'-P energy: -77.192 bonds (distance) P-C4' energy: -74.279 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -112.085 Dist. restrs. and SS energy: 2.700 (S_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: 398 Temperature: 1.250000 Total energy: -1307.709707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.709707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.939047 (E_RNA) where: Base-Base interactions energy: -943.108 where: short stacking energy: -380.398 Base-Backbone interact. energy: 5.489 local terms energy: -376.320071 where: bonds (distance) C4'-P energy: -74.642 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -93.684 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1253.515001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.515001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.260750 (E_RNA) where: Base-Base interactions energy: -887.761 where: short stacking energy: -344.233 Base-Backbone interact. energy: -1.925 local terms energy: -367.574909 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -87.387 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -110.295 Dist. restrs. and SS energy: 3.746 (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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1194.897197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.897197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.033794 (E_RNA) where: Base-Base interactions energy: -849.320 where: short stacking energy: -332.730 Base-Backbone interact. energy: 3.096 local terms energy: -354.808831 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1636.661607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.661607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.288899 (E_RNA) where: Base-Base interactions energy: -1178.239 where: short stacking energy: -482.381 Base-Backbone interact. energy: -0.833 local terms energy: -459.217591 where: bonds (distance) C4'-P energy: -91.686 bonds (distance) P-C4' energy: -84.502 flat angles C4'-P-C4' energy: -89.918 flat angles P-C4'-P energy: -61.896 tors. eta vs tors. theta energy: -131.215 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1578.997215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.997215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.175647 (E_RNA) where: Base-Base interactions energy: -1137.394 where: short stacking energy: -457.304 Base-Backbone interact. energy: -1.541 local terms energy: -441.240053 where: bonds (distance) C4'-P energy: -79.066 bonds (distance) P-C4' energy: -75.429 flat angles C4'-P-C4' energy: -92.985 flat angles P-C4'-P energy: -63.975 tors. eta vs tors. theta energy: -129.785 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1547.657822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.657822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.845085 (E_RNA) where: Base-Base interactions energy: -1121.504 where: short stacking energy: -433.418 Base-Backbone interact. energy: 4.969 local terms energy: -435.309317 where: bonds (distance) C4'-P energy: -77.074 bonds (distance) P-C4' energy: -84.458 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -124.679 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1498.420923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.420923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.952546 (E_RNA) where: Base-Base interactions energy: -1071.155 where: short stacking energy: -426.074 Base-Backbone interact. energy: -1.844 local terms energy: -427.953885 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -89.657 flat angles C4'-P-C4' energy: -88.709 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -115.034 Dist. restrs. and SS energy: 2.532 (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: 399 Temperature: 1.100000 Total energy: -1489.809912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.809912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.201409 (E_RNA) where: Base-Base interactions energy: -1066.314 where: short stacking energy: -437.690 Base-Backbone interact. energy: 1.512 local terms energy: -427.399770 where: bonds (distance) C4'-P energy: -81.910 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -83.228 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -117.478 Dist. restrs. and SS energy: 2.391 (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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1369.837192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.837192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.612148 (E_RNA) where: Base-Base interactions energy: -982.103 where: short stacking energy: -396.045 Base-Backbone interact. energy: -1.361 local terms energy: -390.147798 where: bonds (distance) C4'-P energy: -75.017 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -80.456 flat angles P-C4'-P energy: -57.217 tors. eta vs tors. theta energy: -106.967 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1316.626723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.626723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.756687 (E_RNA) where: Base-Base interactions energy: -939.650 where: short stacking energy: -357.924 Base-Backbone interact. energy: -2.461 local terms energy: -375.645322 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -84.791 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1311.196387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.196387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.919178 (E_RNA) where: Base-Base interactions energy: -923.930 where: short stacking energy: -371.598 Base-Backbone interact. energy: 1.584 local terms energy: -392.573849 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -80.568 flat angles C4'-P-C4' energy: -84.994 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -105.430 Dist. restrs. and SS energy: 3.723 (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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1279.829055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.829055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.791544 (E_RNA) where: Base-Base interactions energy: -947.544 where: short stacking energy: -386.675 Base-Backbone interact. energy: -0.485 local terms energy: -335.762535 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -84.264 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -103.326 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. 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: -1213.488547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.488547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.456356 (E_RNA) where: Base-Base interactions energy: -882.090 where: short stacking energy: -348.680 Base-Backbone interact. energy: 1.561 local terms energy: -336.927397 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -73.840 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -95.757 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1629.571892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.571892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.583872 (E_RNA) where: Base-Base interactions energy: -1173.082 where: short stacking energy: -465.806 Base-Backbone interact. energy: -2.411 local terms energy: -455.091197 where: bonds (distance) C4'-P energy: -83.229 bonds (distance) P-C4' energy: -81.597 flat angles C4'-P-C4' energy: -102.904 flat angles P-C4'-P energy: -61.147 tors. eta vs tors. theta energy: -126.213 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1577.476268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.476268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.494323 (E_RNA) where: Base-Base interactions energy: -1127.886 where: short stacking energy: -452.593 Base-Backbone interact. energy: -2.827 local terms energy: -447.781591 where: bonds (distance) C4'-P energy: -83.205 bonds (distance) P-C4' energy: -80.988 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -64.232 tors. eta vs tors. theta energy: -131.142 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1574.176837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.176837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.018328 (E_RNA) where: Base-Base interactions energy: -1123.242 where: short stacking energy: -448.837 Base-Backbone interact. energy: -3.659 local terms energy: -450.116973 where: bonds (distance) C4'-P energy: -74.469 bonds (distance) P-C4' energy: -82.227 flat angles C4'-P-C4' energy: -99.221 flat angles P-C4'-P energy: -65.908 tors. eta vs tors. theta energy: -128.292 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1499.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.351205 (E_RNA) where: Base-Base interactions energy: -1073.329 where: short stacking energy: -423.918 Base-Backbone interact. energy: 0.649 local terms energy: -431.671595 where: bonds (distance) C4'-P energy: -78.908 bonds (distance) P-C4' energy: -79.407 flat angles C4'-P-C4' energy: -95.756 flat angles P-C4'-P energy: -60.164 tors. eta vs tors. theta energy: -117.436 Dist. restrs. and SS energy: 4.522 (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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1441.985166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.985166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.432913 (E_RNA) where: Base-Base interactions energy: -1035.172 where: short stacking energy: -411.834 Base-Backbone interact. energy: -2.447 local terms energy: -406.813082 where: bonds (distance) C4'-P energy: -75.014 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -111.406 Dist. restrs. and SS energy: 2.448 (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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1387.766219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.766219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.967570 (E_RNA) where: Base-Base interactions energy: -995.974 where: short stacking energy: -399.573 Base-Backbone interact. energy: -0.997 local terms energy: -392.996552 where: bonds (distance) C4'-P energy: -75.135 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -88.775 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -113.826 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1388.596122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.596122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.657376 (E_RNA) where: Base-Base interactions energy: -1003.473 where: short stacking energy: -389.314 Base-Backbone interact. energy: -1.967 local terms energy: -384.217494 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -88.395 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -110.852 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1304.073072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.073072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.242849 (E_RNA) where: Base-Base interactions energy: -916.292 where: short stacking energy: -375.166 Base-Backbone interact. energy: -0.387 local terms energy: -395.563811 where: bonds (distance) C4'-P energy: -81.154 bonds (distance) P-C4' energy: -76.849 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -108.975 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1259.167477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.167477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.068905 (E_RNA) where: Base-Base interactions energy: -893.112 where: short stacking energy: -368.874 Base-Backbone interact. energy: -1.642 local terms energy: -375.314849 where: bonds (distance) C4'-P energy: -77.909 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -82.277 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -95.172 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1198.020134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.020134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.609753 (E_RNA) where: Base-Base interactions energy: -873.592 where: short stacking energy: -349.922 Base-Backbone interact. energy: -2.121 local terms energy: -327.897105 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -62.656 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: 5.590 (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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1617.589353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.589353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.291861 (E_RNA) where: Base-Base interactions energy: -1156.508 where: short stacking energy: -460.523 Base-Backbone interact. energy: -1.085 local terms energy: -460.698874 where: bonds (distance) C4'-P energy: -89.161 bonds (distance) P-C4' energy: -82.010 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -63.688 tors. eta vs tors. theta energy: -134.962 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1580.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.322249 (E_RNA) where: Base-Base interactions energy: -1140.017 where: short stacking energy: -470.290 Base-Backbone interact. energy: 0.032 local terms energy: -442.337920 where: bonds (distance) C4'-P energy: -76.980 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -98.396 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -125.182 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1528.127613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.127613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.725550 (E_RNA) where: Base-Base interactions energy: -1071.111 where: short stacking energy: -434.884 Base-Backbone interact. energy: -2.560 local terms energy: -456.054119 where: bonds (distance) C4'-P energy: -84.808 bonds (distance) P-C4' energy: -84.357 flat angles C4'-P-C4' energy: -94.062 flat angles P-C4'-P energy: -64.218 tors. eta vs tors. theta energy: -128.610 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1503.768941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.768941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.612941 (E_RNA) where: Base-Base interactions energy: -1079.200 where: short stacking energy: -442.834 Base-Backbone interact. energy: 0.022 local terms energy: -428.434957 where: bonds (distance) C4'-P energy: -72.640 bonds (distance) P-C4' energy: -82.227 flat angles C4'-P-C4' energy: -95.227 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -121.901 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1440.489634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.489634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.170713 (E_RNA) where: Base-Base interactions energy: -1061.580 where: short stacking energy: -438.759 Base-Backbone interact. energy: -0.124 local terms energy: -382.466212 where: bonds (distance) C4'-P energy: -71.188 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -83.789 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: 3.681 (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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1395.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.677023 (E_RNA) where: Base-Base interactions energy: -992.521 where: short stacking energy: -399.765 Base-Backbone interact. energy: -3.982 local terms energy: -401.174594 where: bonds (distance) C4'-P energy: -78.716 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -80.968 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1332.250360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.250360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.868659 (E_RNA) where: Base-Base interactions energy: -958.174 where: short stacking energy: -390.229 Base-Backbone interact. energy: -1.778 local terms energy: -380.917201 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -82.957 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -109.646 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1306.359567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.359567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.151417 (E_RNA) where: Base-Base interactions energy: -929.869 where: short stacking energy: -370.336 Base-Backbone interact. energy: -2.603 local terms energy: -379.679162 where: bonds (distance) C4'-P energy: -70.698 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -87.716 flat angles P-C4'-P energy: -51.163 tors. eta vs tors. theta energy: -97.971 Dist. restrs. and SS energy: 5.792 (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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1244.125713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.125713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.085090 (E_RNA) where: Base-Base interactions energy: -898.261 where: short stacking energy: -345.137 Base-Backbone interact. energy: -0.046 local terms energy: -352.777775 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -86.765 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -91.106 Dist. restrs. and SS energy: 6.959 (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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1231.083299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.083299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.757653 (E_RNA) where: Base-Base interactions energy: -884.910 where: short stacking energy: -354.995 Base-Backbone interact. energy: 1.184 local terms energy: -353.031078 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -83.988 flat angles P-C4'-P energy: -54.090 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: 5.674 (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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1627.942649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.942649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.421314 (E_RNA) where: Base-Base interactions energy: -1157.619 where: short stacking energy: -463.217 Base-Backbone interact. energy: -3.777 local terms energy: -467.024875 where: bonds (distance) C4'-P energy: -84.283 bonds (distance) P-C4' energy: -89.819 flat angles C4'-P-C4' energy: -101.544 flat angles P-C4'-P energy: -63.922 tors. eta vs tors. theta energy: -127.457 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1593.276454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.276454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.978414 (E_RNA) where: Base-Base interactions energy: -1126.001 where: short stacking energy: -467.576 Base-Backbone interact. energy: -1.228 local terms energy: -467.749229 where: bonds (distance) C4'-P energy: -87.114 bonds (distance) P-C4' energy: -80.198 flat angles C4'-P-C4' energy: -98.131 flat angles P-C4'-P energy: -70.781 tors. eta vs tors. theta energy: -131.526 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1539.650683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.650683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.300567 (E_RNA) where: Base-Base interactions energy: -1107.032 where: short stacking energy: -447.535 Base-Backbone interact. energy: -1.075 local terms energy: -433.193586 where: bonds (distance) C4'-P energy: -88.437 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -92.783 flat angles P-C4'-P energy: -61.038 tors. eta vs tors. theta energy: -118.535 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1519.555350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.555350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.889968 (E_RNA) where: Base-Base interactions energy: -1079.788 where: short stacking energy: -437.089 Base-Backbone interact. energy: -3.406 local terms energy: -438.696380 where: bonds (distance) C4'-P energy: -71.369 bonds (distance) P-C4' energy: -84.444 flat angles C4'-P-C4' energy: -97.609 flat angles P-C4'-P energy: -60.316 tors. eta vs tors. theta energy: -124.959 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1475.920942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.920942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.044619 (E_RNA) where: Base-Base interactions energy: -1063.582 where: short stacking energy: -438.196 Base-Backbone interact. energy: 0.203 local terms energy: -417.665738 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -91.413 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -116.968 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1426.152713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.152713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.249522 (E_RNA) where: Base-Base interactions energy: -1028.207 where: short stacking energy: -410.096 Base-Backbone interact. energy: -2.048 local terms energy: -397.994554 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -91.695 flat angles P-C4'-P energy: -64.011 tors. eta vs tors. theta energy: -113.397 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1337.118217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.118217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.423471 (E_RNA) where: Base-Base interactions energy: -951.579 where: short stacking energy: -378.345 Base-Backbone interact. energy: -2.157 local terms energy: -394.687473 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -61.343 tors. eta vs tors. theta energy: -110.259 Dist. restrs. and SS energy: 11.305 (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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1326.179488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.179488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.888791 (E_RNA) where: Base-Base interactions energy: -951.394 where: short stacking energy: -382.653 Base-Backbone interact. energy: 2.050 local terms energy: -380.545314 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -108.688 Dist. restrs. and SS energy: 3.709 (S_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: 402 Temperature: 1.300000 Total energy: -1295.041599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.041599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.566385 (E_RNA) where: Base-Base interactions energy: -944.957 where: short stacking energy: -376.870 Base-Backbone interact. energy: -0.107 local terms energy: -357.502436 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -107.288 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1207.741436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.741436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.297825 (E_RNA) where: Base-Base interactions energy: -894.303 where: short stacking energy: -359.112 Base-Backbone interact. energy: -0.929 local terms energy: -318.065048 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -85.123 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -92.906 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1617.036931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.036931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.800957 (E_RNA) where: Base-Base interactions energy: -1160.082 where: short stacking energy: -468.675 Base-Backbone interact. energy: -1.689 local terms energy: -456.029829 where: bonds (distance) C4'-P energy: -69.492 bonds (distance) P-C4' energy: -83.004 flat angles C4'-P-C4' energy: -104.755 flat angles P-C4'-P energy: -71.737 tors. eta vs tors. theta energy: -127.042 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: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1570.169329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.109805 (E_RNA) where: Base-Base interactions energy: -1117.648 where: short stacking energy: -454.686 Base-Backbone interact. energy: -2.082 local terms energy: -451.380204 where: bonds (distance) C4'-P energy: -79.136 bonds (distance) P-C4' energy: -82.026 flat angles C4'-P-C4' energy: -95.437 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -126.826 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1524.347836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.347836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.858880 (E_RNA) where: Base-Base interactions energy: -1095.153 where: short stacking energy: -458.564 Base-Backbone interact. energy: -1.850 local terms energy: -431.855329 where: bonds (distance) C4'-P energy: -73.803 bonds (distance) P-C4' energy: -81.266 flat angles C4'-P-C4' energy: -88.964 flat angles P-C4'-P energy: -68.521 tors. eta vs tors. theta energy: -119.301 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1517.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.882428 (E_RNA) where: Base-Base interactions energy: -1095.128 where: short stacking energy: -427.686 Base-Backbone interact. energy: -1.286 local terms energy: -426.468804 where: bonds (distance) C4'-P energy: -77.435 bonds (distance) P-C4' energy: -74.903 flat angles C4'-P-C4' energy: -95.157 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -117.951 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1455.696556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.696556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.363782 (E_RNA) where: Base-Base interactions energy: -1031.375 where: short stacking energy: -421.490 Base-Backbone interact. energy: -1.677 local terms energy: -429.311687 where: bonds (distance) C4'-P energy: -70.027 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -132.579 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1395.846294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.702239 (E_RNA) where: Base-Base interactions energy: -1028.695 where: short stacking energy: -411.641 Base-Backbone interact. energy: -1.024 local terms energy: -374.982531 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -87.130 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -107.690 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1396.140901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.140901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.333628 (E_RNA) where: Base-Base interactions energy: -994.867 where: short stacking energy: -386.023 Base-Backbone interact. energy: -2.962 local terms energy: -400.504824 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -86.387 flat angles C4'-P-C4' energy: -86.364 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -112.209 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1312.696383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.696383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.707058 (E_RNA) where: Base-Base interactions energy: -963.665 where: short stacking energy: -380.572 Base-Backbone interact. energy: -0.844 local terms energy: -353.197895 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -71.048 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -114.756 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1239.845259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.845259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.132730 (E_RNA) where: Base-Base interactions energy: -904.755 where: short stacking energy: -380.351 Base-Backbone interact. energy: -5.527 local terms energy: -340.851065 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -107.677 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. 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: -1221.661537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.661537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.799045 (E_RNA) where: Base-Base interactions energy: -874.289 where: short stacking energy: -348.617 Base-Backbone interact. energy: -1.456 local terms energy: -355.054376 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -75.076 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -92.684 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1622.063052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.063052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.928667 (E_RNA) where: Base-Base interactions energy: -1149.967 where: short stacking energy: -475.847 Base-Backbone interact. energy: -2.159 local terms energy: -470.802705 where: bonds (distance) C4'-P energy: -83.519 bonds (distance) P-C4' energy: -94.579 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -72.952 tors. eta vs tors. theta energy: -132.365 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1602.390286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.390286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.880066 (E_RNA) where: Base-Base interactions energy: -1131.468 where: short stacking energy: -455.573 Base-Backbone interact. energy: 0.116 local terms energy: -472.527411 where: bonds (distance) C4'-P energy: -91.176 bonds (distance) P-C4' energy: -84.080 flat angles C4'-P-C4' energy: -102.887 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1564.593585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.593585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.354232 (E_RNA) where: Base-Base interactions energy: -1145.880 where: short stacking energy: -443.061 Base-Backbone interact. energy: 0.059 local terms energy: -423.533504 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -73.834 flat angles C4'-P-C4' energy: -96.592 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -112.832 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1487.964034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.964034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.056082 (E_RNA) where: Base-Base interactions energy: -1082.242 where: short stacking energy: -426.403 Base-Backbone interact. energy: -1.592 local terms energy: -407.222809 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -91.326 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -110.182 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1494.177902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.177902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.583446 (E_RNA) where: Base-Base interactions energy: -1064.975 where: short stacking energy: -446.280 Base-Backbone interact. energy: -0.922 local terms energy: -430.686288 where: bonds (distance) C4'-P energy: -82.858 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -123.448 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1374.557340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.557340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.619434 (E_RNA) where: Base-Base interactions energy: -989.471 where: short stacking energy: -402.702 Base-Backbone interact. energy: 1.514 local terms energy: -393.662120 where: bonds (distance) C4'-P energy: -71.421 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -90.422 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -114.779 Dist. restrs. and SS energy: 7.062 (S_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: 404 Temperature: 1.200000 Total energy: -1416.597300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.597300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.795184 (E_RNA) where: Base-Base interactions energy: -1024.820 where: short stacking energy: -393.799 Base-Backbone interact. energy: -4.135 local terms energy: -389.840185 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -89.565 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1297.749412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.749412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.860868 (E_RNA) where: Base-Base interactions energy: -941.248 where: short stacking energy: -363.542 Base-Backbone interact. energy: -2.422 local terms energy: -356.191461 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -95.166 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1252.996259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.996259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.690814 (E_RNA) where: Base-Base interactions energy: -890.525 where: short stacking energy: -354.567 Base-Backbone interact. energy: -1.425 local terms energy: -364.741161 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -78.894 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -97.431 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1209.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.786851 (E_RNA) where: Base-Base interactions energy: -889.456 where: short stacking energy: -331.546 Base-Backbone interact. energy: 3.657 local terms energy: -325.987540 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -84.183 Dist. restrs. and SS energy: 2.684 (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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1608.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.973067 (E_RNA) where: Base-Base interactions energy: -1134.092 where: short stacking energy: -462.853 Base-Backbone interact. energy: -0.480 local terms energy: -475.400870 where: bonds (distance) C4'-P energy: -84.352 bonds (distance) P-C4' energy: -92.288 flat angles C4'-P-C4' energy: -103.372 flat angles P-C4'-P energy: -67.678 tors. eta vs tors. theta energy: -127.711 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1560.692562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.692562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.454450 (E_RNA) where: Base-Base interactions energy: -1121.641 where: short stacking energy: -428.565 Base-Backbone interact. energy: -3.810 local terms energy: -436.003302 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -77.678 flat angles C4'-P-C4' energy: -96.861 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -114.064 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1557.674513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.674513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.194764 (E_RNA) where: Base-Base interactions energy: -1109.227 where: short stacking energy: -450.368 Base-Backbone interact. energy: -0.570 local terms energy: -449.397054 where: bonds (distance) C4'-P energy: -83.376 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -129.117 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: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1492.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.274810 (E_RNA) where: Base-Base interactions energy: -1100.855 where: short stacking energy: -420.992 Base-Backbone interact. energy: 2.955 local terms energy: -397.374615 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -86.944 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -113.717 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1463.952471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.952471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.938920 (E_RNA) where: Base-Base interactions energy: -1064.891 where: short stacking energy: -430.613 Base-Backbone interact. energy: 2.196 local terms energy: -404.244014 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -86.953 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -115.458 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1400.774463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.774463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.273738 (E_RNA) where: Base-Base interactions energy: -996.456 where: short stacking energy: -386.573 Base-Backbone interact. energy: -3.060 local terms energy: -402.757988 where: bonds (distance) C4'-P energy: -79.941 bonds (distance) P-C4' energy: -75.693 flat angles C4'-P-C4' energy: -87.779 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -106.831 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1324.981491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.981491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.694906 (E_RNA) where: Base-Base interactions energy: -945.542 where: short stacking energy: -382.366 Base-Backbone interact. energy: -2.479 local terms energy: -380.673375 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -101.795 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1347.892662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.892662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.339406 (E_RNA) where: Base-Base interactions energy: -963.654 where: short stacking energy: -373.823 Base-Backbone interact. energy: -1.029 local terms energy: -384.656811 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -111.673 Dist. restrs. and SS energy: 1.447 (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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1259.656480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.656480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.663860 (E_RNA) where: Base-Base interactions energy: -905.570 where: short stacking energy: -355.089 Base-Backbone interact. energy: -1.519 local terms energy: -355.575033 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -63.663 flat angles C4'-P-C4' energy: -79.763 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -98.395 Dist. restrs. and SS energy: 3.007 (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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1224.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.495437 (E_RNA) where: Base-Base interactions energy: -888.482 where: short stacking energy: -355.565 Base-Backbone interact. energy: -1.224 local terms energy: -341.790062 where: bonds (distance) C4'-P energy: -65.890 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -90.324 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1605.725306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.725306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.616814 (E_RNA) where: Base-Base interactions energy: -1151.042 where: short stacking energy: -471.302 Base-Backbone interact. energy: 0.326 local terms energy: -455.901324 where: bonds (distance) C4'-P energy: -78.489 bonds (distance) P-C4' energy: -87.417 flat angles C4'-P-C4' energy: -100.008 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -132.569 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1552.931401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.931401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.408689 (E_RNA) where: Base-Base interactions energy: -1132.199 where: short stacking energy: -449.679 Base-Backbone interact. energy: -1.170 local terms energy: -421.039321 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -102.618 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -116.413 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1546.384720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.384720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.892307 (E_RNA) where: Base-Base interactions energy: -1104.307 where: short stacking energy: -445.130 Base-Backbone interact. energy: 1.196 local terms energy: -444.781485 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -88.688 flat angles C4'-P-C4' energy: -90.179 flat angles P-C4'-P energy: -62.837 tors. eta vs tors. theta energy: -126.255 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1495.259449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.203698 (E_RNA) where: Base-Base interactions energy: -1091.669 where: short stacking energy: -435.830 Base-Backbone interact. energy: -0.483 local terms energy: -407.051730 where: bonds (distance) C4'-P energy: -66.085 bonds (distance) P-C4' energy: -81.227 flat angles C4'-P-C4' energy: -91.056 flat angles P-C4'-P energy: -57.728 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1458.529044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.529044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.872828 (E_RNA) where: Base-Base interactions energy: -1020.154 where: short stacking energy: -405.857 Base-Backbone interact. energy: -2.011 local terms energy: -441.707472 where: bonds (distance) C4'-P energy: -71.752 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -99.788 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -119.133 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1371.815617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.815617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.398897 (E_RNA) where: Base-Base interactions energy: -982.291 where: short stacking energy: -400.770 Base-Backbone interact. energy: -2.110 local terms energy: -396.997190 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -93.377 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -103.385 Dist. restrs. and SS energy: 9.583 (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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1325.908807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.908807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.407921 (E_RNA) where: Base-Base interactions energy: -974.143 where: short stacking energy: -401.050 Base-Backbone interact. energy: -1.114 local terms energy: -356.150095 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -92.243 Dist. restrs. and SS energy: 5.499 (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: 406 Temperature: 1.250000 Total energy: -1310.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.116996 (E_RNA) where: Base-Base interactions energy: -925.456 where: short stacking energy: -394.766 Base-Backbone interact. energy: -2.252 local terms energy: -387.409240 where: bonds (distance) C4'-P energy: -69.646 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -56.004 tors. eta vs tors. theta energy: -109.152 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1255.178579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.178579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.025905 (E_RNA) where: Base-Base interactions energy: -908.984 where: short stacking energy: -360.138 Base-Backbone interact. energy: -1.190 local terms energy: -348.852135 where: bonds (distance) C4'-P energy: -76.180 bonds (distance) P-C4' energy: -73.954 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -87.840 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1173.842022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.842022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.414818 (E_RNA) where: Base-Base interactions energy: -846.798 where: short stacking energy: -340.006 Base-Backbone interact. energy: 2.325 local terms energy: -336.942002 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -88.622 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1604.021138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.021138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.726426 (E_RNA) where: Base-Base interactions energy: -1145.391 where: short stacking energy: -471.664 Base-Backbone interact. energy: -2.293 local terms energy: -458.042813 where: bonds (distance) C4'-P energy: -78.918 bonds (distance) P-C4' energy: -84.446 flat angles C4'-P-C4' energy: -97.840 flat angles P-C4'-P energy: -68.227 tors. eta vs tors. theta energy: -128.612 Dist. restrs. and SS energy: 1.705 (S_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: -1574.461566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.461566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.390468 (E_RNA) where: Base-Base interactions energy: -1122.338 where: short stacking energy: -466.673 Base-Backbone interact. energy: 3.636 local terms energy: -459.688160 where: bonds (distance) C4'-P energy: -77.937 bonds (distance) P-C4' energy: -85.194 flat angles C4'-P-C4' energy: -104.059 flat angles P-C4'-P energy: -65.100 tors. eta vs tors. theta energy: -127.399 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1582.334750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.334750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.287693 (E_RNA) where: Base-Base interactions energy: -1132.799 where: short stacking energy: -463.343 Base-Backbone interact. energy: -4.780 local terms energy: -445.709164 where: bonds (distance) C4'-P energy: -79.765 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -95.438 flat angles P-C4'-P energy: -69.498 tors. eta vs tors. theta energy: -131.564 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1493.931455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.931455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.301360 (E_RNA) where: Base-Base interactions energy: -1058.870 where: short stacking energy: -431.202 Base-Backbone interact. energy: 2.543 local terms energy: -439.974795 where: bonds (distance) C4'-P energy: -82.425 bonds (distance) P-C4' energy: -88.529 flat angles C4'-P-C4' energy: -87.439 flat angles P-C4'-P energy: -64.521 tors. eta vs tors. theta energy: -117.062 Dist. restrs. and SS energy: 2.370 (S_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: 407 Temperature: 1.100000 Total energy: -1473.202441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.202441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.224826 (E_RNA) where: Base-Base interactions energy: -1057.083 where: short stacking energy: -413.490 Base-Backbone interact. energy: -4.216 local terms energy: -415.926730 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -78.794 flat angles C4'-P-C4' energy: -90.936 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -116.042 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1362.176617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.176617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.238425 (E_RNA) where: Base-Base interactions energy: -947.828 where: short stacking energy: -381.889 Base-Backbone interact. energy: -1.260 local terms energy: -417.150294 where: bonds (distance) C4'-P energy: -80.445 bonds (distance) P-C4' energy: -81.773 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -110.505 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1363.889331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.889331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.139568 (E_RNA) where: Base-Base interactions energy: -990.553 where: short stacking energy: -399.599 Base-Backbone interact. energy: -2.289 local terms energy: -380.297415 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -110.388 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1277.897515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.897515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.089241 (E_RNA) where: Base-Base interactions energy: -925.475 where: short stacking energy: -364.124 Base-Backbone interact. energy: -2.141 local terms energy: -356.473850 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -91.168 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1239.393606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.393606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.958480 (E_RNA) where: Base-Base interactions energy: -895.625 where: short stacking energy: -375.940 Base-Backbone interact. energy: 1.989 local terms energy: -351.322110 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -75.428 flat angles C4'-P-C4' energy: -78.775 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -95.936 Dist. restrs. and SS energy: 5.565 (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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1220.422554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.422554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.915398 (E_RNA) where: Base-Base interactions energy: -904.567 where: short stacking energy: -365.490 Base-Backbone interact. energy: -0.166 local terms energy: -334.182381 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -80.880 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -91.528 Dist. restrs. and SS energy: 18.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1596.666546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.666546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.448153 (E_RNA) where: Base-Base interactions energy: -1122.869 where: short stacking energy: -465.558 Base-Backbone interact. energy: -2.292 local terms energy: -475.287219 where: bonds (distance) C4'-P energy: -91.672 bonds (distance) P-C4' energy: -89.540 flat angles C4'-P-C4' energy: -94.779 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -126.080 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1577.138158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.138158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.467385 (E_RNA) where: Base-Base interactions energy: -1121.886 where: short stacking energy: -444.666 Base-Backbone interact. energy: 1.189 local terms energy: -457.770565 where: bonds (distance) C4'-P energy: -92.017 bonds (distance) P-C4' energy: -84.467 flat angles C4'-P-C4' energy: -92.277 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -126.272 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1544.126555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.126555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.716393 (E_RNA) where: Base-Base interactions energy: -1095.378 where: short stacking energy: -459.523 Base-Backbone interact. energy: 3.240 local terms energy: -457.579104 where: bonds (distance) C4'-P energy: -90.265 bonds (distance) P-C4' energy: -92.941 flat angles C4'-P-C4' energy: -87.697 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -125.217 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1490.289848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.289848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.068157 (E_RNA) where: Base-Base interactions energy: -1061.848 where: short stacking energy: -441.393 Base-Backbone interact. energy: -1.086 local terms energy: -429.134255 where: bonds (distance) C4'-P energy: -86.786 bonds (distance) P-C4' energy: -72.776 flat angles C4'-P-C4' energy: -85.661 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -117.336 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1492.589329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.589329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.536579 (E_RNA) where: Base-Base interactions energy: -1069.349 where: short stacking energy: -431.453 Base-Backbone interact. energy: -0.952 local terms energy: -426.235365 where: bonds (distance) C4'-P energy: -78.323 bonds (distance) P-C4' energy: -88.127 flat angles C4'-P-C4' energy: -89.317 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -114.654 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1380.609896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.609896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.491148 (E_RNA) where: Base-Base interactions energy: -982.464 where: short stacking energy: -403.707 Base-Backbone interact. energy: -2.079 local terms energy: -400.948105 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -89.777 flat angles P-C4'-P energy: -53.070 tors. eta vs tors. theta energy: -113.862 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1320.600820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.600820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.080250 (E_RNA) where: Base-Base interactions energy: -931.597 where: short stacking energy: -375.342 Base-Backbone interact. energy: -1.752 local terms energy: -393.731126 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -73.377 flat angles C4'-P-C4' energy: -86.657 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -104.652 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1309.375064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.375064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.631153 (E_RNA) where: Base-Base interactions energy: -942.241 where: short stacking energy: -366.715 Base-Backbone interact. energy: 1.784 local terms energy: -372.173590 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -68.191 flat angles C4'-P-C4' energy: -86.052 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -98.266 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1235.951337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.951337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.514342 (E_RNA) where: Base-Base interactions energy: -912.740 where: short stacking energy: -335.898 Base-Backbone interact. energy: -3.320 local terms energy: -333.454386 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: 13.563 (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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1164.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.627120 (E_RNA) where: Base-Base interactions energy: -853.206 where: short stacking energy: -327.916 Base-Backbone interact. energy: 1.161 local terms energy: -314.581513 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -79.060 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1594.507476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.507476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.099724 (E_RNA) where: Base-Base interactions energy: -1130.371 where: short stacking energy: -459.330 Base-Backbone interact. energy: -2.056 local terms energy: -464.672969 where: bonds (distance) C4'-P energy: -86.663 bonds (distance) P-C4' energy: -85.466 flat angles C4'-P-C4' energy: -95.631 flat angles P-C4'-P energy: -73.626 tors. eta vs tors. theta energy: -123.287 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1567.411416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.411416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.097316 (E_RNA) where: Base-Base interactions energy: -1114.776 where: short stacking energy: -452.049 Base-Backbone interact. energy: -2.827 local terms energy: -450.494281 where: bonds (distance) C4'-P energy: -79.670 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -89.274 flat angles P-C4'-P energy: -74.922 tors. eta vs tors. theta energy: -125.463 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1551.526405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.526405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.676457 (E_RNA) where: Base-Base interactions energy: -1100.931 where: short stacking energy: -446.117 Base-Backbone interact. energy: -0.483 local terms energy: -451.262509 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -88.946 flat angles C4'-P-C4' energy: -91.547 flat angles P-C4'-P energy: -74.049 tors. eta vs tors. theta energy: -130.268 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1516.765925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.765925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.626392 (E_RNA) where: Base-Base interactions energy: -1098.499 where: short stacking energy: -443.370 Base-Backbone interact. energy: -0.885 local terms energy: -423.242166 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -74.073 flat angles C4'-P-C4' energy: -89.122 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -126.605 Dist. restrs. and SS energy: 5.860 (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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1445.323220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.323220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.427228 (E_RNA) where: Base-Base interactions energy: -1017.602 where: short stacking energy: -427.996 Base-Backbone interact. energy: 0.811 local terms energy: -432.636207 where: bonds (distance) C4'-P energy: -83.476 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -83.450 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -115.352 Dist. restrs. and SS energy: 4.104 (S_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: 409 Temperature: 1.150000 Total energy: -1420.501402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.501402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.881442 (E_RNA) where: Base-Base interactions energy: -1018.966 where: short stacking energy: -401.056 Base-Backbone interact. energy: 0.222 local terms energy: -405.138108 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -89.904 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -116.864 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1329.989190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.989190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.648561 (E_RNA) where: Base-Base interactions energy: -944.913 where: short stacking energy: -380.018 Base-Backbone interact. energy: -2.294 local terms energy: -391.441329 where: bonds (distance) C4'-P energy: -80.526 bonds (distance) P-C4' energy: -77.561 flat angles C4'-P-C4' energy: -87.733 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -96.190 Dist. restrs. and SS energy: 8.659 (S_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: 409 Temperature: 1.250000 Total energy: -1300.744469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.744469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.556422 (E_RNA) where: Base-Base interactions energy: -946.547 where: short stacking energy: -368.987 Base-Backbone interact. energy: 0.551 local terms energy: -356.560268 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -72.302 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -105.886 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1255.461927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.461927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.458236 (E_RNA) where: Base-Base interactions energy: -903.091 where: short stacking energy: -367.422 Base-Backbone interact. energy: 3.803 local terms energy: -366.170214 where: bonds (distance) C4'-P energy: -77.953 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -102.658 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1227.878005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.632351 (E_RNA) where: Base-Base interactions energy: -876.147 where: short stacking energy: -336.237 Base-Backbone interact. energy: 4.476 local terms energy: -364.960510 where: bonds (distance) C4'-P energy: -72.016 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -96.375 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1579.440943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.440943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.314622 (E_RNA) where: Base-Base interactions energy: -1119.945 where: short stacking energy: -446.874 Base-Backbone interact. energy: -3.449 local terms energy: -456.920890 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -88.916 flat angles C4'-P-C4' energy: -103.874 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -123.080 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1580.171852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.171852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.276471 (E_RNA) where: Base-Base interactions energy: -1119.539 where: short stacking energy: -455.729 Base-Backbone interact. energy: 1.086 local terms energy: -465.823670 where: bonds (distance) C4'-P energy: -88.244 bonds (distance) P-C4' energy: -83.278 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -128.099 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1564.069650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.069650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.844831 (E_RNA) where: Base-Base interactions energy: -1116.477 where: short stacking energy: -463.159 Base-Backbone interact. energy: -1.865 local terms energy: -447.502947 where: bonds (distance) C4'-P energy: -76.431 bonds (distance) P-C4' energy: -86.689 flat angles C4'-P-C4' energy: -91.746 flat angles P-C4'-P energy: -64.659 tors. eta vs tors. theta energy: -127.977 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1506.363100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.363100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.906586 (E_RNA) where: Base-Base interactions energy: -1091.655 where: short stacking energy: -424.661 Base-Backbone interact. energy: 2.724 local terms energy: -419.976217 where: bonds (distance) C4'-P energy: -80.116 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -94.509 flat angles P-C4'-P energy: -59.722 tors. eta vs tors. theta energy: -107.255 Dist. restrs. and SS energy: 2.543 (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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1463.077542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.077542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.094940 (E_RNA) where: Base-Base interactions energy: -1032.063 where: short stacking energy: -413.696 Base-Backbone interact. energy: -3.663 local terms energy: -431.368549 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -92.169 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -115.178 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1423.368238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.368238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.017418 (E_RNA) where: Base-Base interactions energy: -1013.697 where: short stacking energy: -425.581 Base-Backbone interact. energy: 2.192 local terms energy: -414.512970 where: bonds (distance) C4'-P energy: -85.306 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -89.034 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -112.166 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1343.594885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.594885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.024166 (E_RNA) where: Base-Base interactions energy: -963.211 where: short stacking energy: -389.701 Base-Backbone interact. energy: 4.651 local terms energy: -392.464667 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -88.019 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -115.056 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1311.016777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.016777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.179604 (E_RNA) where: Base-Base interactions energy: -939.906 where: short stacking energy: -387.016 Base-Backbone interact. energy: -1.867 local terms energy: -374.406232 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -107.717 Dist. restrs. and SS energy: 5.163 (S_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: 410 Temperature: 1.300000 Total energy: -1294.764936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.764936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.205894 (E_RNA) where: Base-Base interactions energy: -928.656 where: short stacking energy: -377.958 Base-Backbone interact. energy: -0.421 local terms energy: -371.129527 where: bonds (distance) C4'-P energy: -70.604 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -100.797 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1195.551467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.551467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.677166 (E_RNA) where: Base-Base interactions energy: -854.852 where: short stacking energy: -328.070 Base-Backbone interact. energy: -0.684 local terms energy: -344.141244 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1604.674557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.674557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.856003 (E_RNA) where: Base-Base interactions energy: -1124.291 where: short stacking energy: -475.086 Base-Backbone interact. energy: -1.678 local terms energy: -479.886588 where: bonds (distance) C4'-P energy: -87.385 bonds (distance) P-C4' energy: -90.989 flat angles C4'-P-C4' energy: -96.798 flat angles P-C4'-P energy: -71.238 tors. eta vs tors. theta energy: -133.476 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1580.065315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.065315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.821719 (E_RNA) where: Base-Base interactions energy: -1116.406 where: short stacking energy: -444.502 Base-Backbone interact. energy: -1.038 local terms energy: -467.377786 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -84.009 flat angles C4'-P-C4' energy: -99.957 flat angles P-C4'-P energy: -72.673 tors. eta vs tors. theta energy: -126.670 Dist. restrs. and SS energy: 4.756 (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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1562.654343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.654343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.284303 (E_RNA) where: Base-Base interactions energy: -1110.897 where: short stacking energy: -443.261 Base-Backbone interact. energy: -0.742 local terms energy: -451.645755 where: bonds (distance) C4'-P energy: -82.418 bonds (distance) P-C4' energy: -80.227 flat angles C4'-P-C4' energy: -91.127 flat angles P-C4'-P energy: -66.491 tors. eta vs tors. theta energy: -131.383 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1490.966581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.966581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.507316 (E_RNA) where: Base-Base interactions energy: -1057.419 where: short stacking energy: -423.387 Base-Backbone interact. energy: -1.415 local terms energy: -436.672852 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -92.968 flat angles P-C4'-P energy: -73.697 tors. eta vs tors. theta energy: -116.540 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1451.076430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.076430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.202294 (E_RNA) where: Base-Base interactions energy: -1044.769 where: short stacking energy: -416.255 Base-Backbone interact. energy: -0.137 local terms energy: -410.295790 where: bonds (distance) C4'-P energy: -68.747 bonds (distance) P-C4' energy: -84.593 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -112.907 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1421.010977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.010977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.303428 (E_RNA) where: Base-Base interactions energy: -1024.702 where: short stacking energy: -415.482 Base-Backbone interact. energy: -2.154 local terms energy: -405.448174 where: bonds (distance) C4'-P energy: -81.633 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -112.393 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1379.587886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.587886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.681247 (E_RNA) where: Base-Base interactions energy: -1005.261 where: short stacking energy: -399.961 Base-Backbone interact. energy: -3.017 local terms energy: -379.403285 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -108.227 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1287.929437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.929437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.913984 (E_RNA) where: Base-Base interactions energy: -919.759 where: short stacking energy: -384.930 Base-Backbone interact. energy: -2.870 local terms energy: -375.284948 where: bonds (distance) C4'-P energy: -69.419 bonds (distance) P-C4' energy: -76.841 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -103.614 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1291.686870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.686870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.382268 (E_RNA) where: Base-Base interactions energy: -930.433 where: short stacking energy: -364.083 Base-Backbone interact. energy: -2.292 local terms energy: -361.656518 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -89.506 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -99.354 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1177.946901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.946901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.334080 (E_RNA) where: Base-Base interactions energy: -817.431 where: short stacking energy: -321.715 Base-Backbone interact. energy: -1.430 local terms energy: -362.473276 where: bonds (distance) C4'-P energy: -66.868 bonds (distance) P-C4' energy: -66.941 flat angles C4'-P-C4' energy: -85.534 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1589.633270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.633270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.227130 (E_RNA) where: Base-Base interactions energy: -1129.205 where: short stacking energy: -450.912 Base-Backbone interact. energy: -2.313 local terms energy: -458.708885 where: bonds (distance) C4'-P energy: -78.413 bonds (distance) P-C4' energy: -87.540 flat angles C4'-P-C4' energy: -94.090 flat angles P-C4'-P energy: -65.973 tors. eta vs tors. theta energy: -132.693 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1568.813384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.813384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.501425 (E_RNA) where: Base-Base interactions energy: -1127.208 where: short stacking energy: -444.772 Base-Backbone interact. energy: -1.878 local terms energy: -442.415932 where: bonds (distance) C4'-P energy: -80.550 bonds (distance) P-C4' energy: -79.126 flat angles C4'-P-C4' energy: -91.864 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -128.530 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1550.491970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.485800 (E_RNA) where: Base-Base interactions energy: -1103.214 where: short stacking energy: -430.601 Base-Backbone interact. energy: 2.990 local terms energy: -452.262033 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -82.761 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -71.574 tors. eta vs tors. theta energy: -130.264 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1510.493798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.493798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.927611 (E_RNA) where: Base-Base interactions energy: -1074.603 where: short stacking energy: -429.763 Base-Backbone interact. energy: -0.369 local terms energy: -439.955502 where: bonds (distance) C4'-P energy: -86.772 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -89.987 flat angles P-C4'-P energy: -65.363 tors. eta vs tors. theta energy: -118.236 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1469.520305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.575385 (E_RNA) where: Base-Base interactions energy: -1054.679 where: short stacking energy: -423.529 Base-Backbone interact. energy: -1.541 local terms energy: -423.355136 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -85.080 flat angles C4'-P-C4' energy: -88.712 flat angles P-C4'-P energy: -66.977 tors. eta vs tors. theta energy: -123.450 Dist. restrs. and SS energy: 10.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1448.069589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.069589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.355399 (E_RNA) where: Base-Base interactions energy: -1055.070 where: short stacking energy: -413.996 Base-Backbone interact. energy: -0.302 local terms energy: -398.982799 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -77.880 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -61.916 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 6.286 (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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1346.434843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.434843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.773644 (E_RNA) where: Base-Base interactions energy: -987.741 where: short stacking energy: -382.686 Base-Backbone interact. energy: -0.063 local terms energy: -362.969236 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -103.882 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1266.156259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.156259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.097347 (E_RNA) where: Base-Base interactions energy: -935.597 where: short stacking energy: -364.079 Base-Backbone interact. energy: -1.195 local terms energy: -336.305397 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -95.459 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1287.609775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.609775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.580452 (E_RNA) where: Base-Base interactions energy: -932.204 where: short stacking energy: -387.564 Base-Backbone interact. energy: -1.032 local terms energy: -356.344177 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -60.975 tors. eta vs tors. theta energy: -108.184 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1178.498769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.498769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.157989 (E_RNA) where: Base-Base interactions energy: -863.268 where: short stacking energy: -337.248 Base-Backbone interact. energy: -1.831 local terms energy: -325.059031 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -79.033 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -97.538 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1591.826243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.826243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.208310 (E_RNA) where: Base-Base interactions energy: -1140.680 where: short stacking energy: -465.886 Base-Backbone interact. energy: -3.254 local terms energy: -448.273979 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -95.641 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -131.360 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1608.948403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.948403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.869747 (E_RNA) where: Base-Base interactions energy: -1151.068 where: short stacking energy: -471.529 Base-Backbone interact. energy: -0.486 local terms energy: -459.315931 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -81.508 flat angles C4'-P-C4' energy: -99.274 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -124.864 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1563.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.608582 (E_RNA) where: Base-Base interactions energy: -1108.210 where: short stacking energy: -443.235 Base-Backbone interact. energy: 0.252 local terms energy: -456.650048 where: bonds (distance) C4'-P energy: -89.089 bonds (distance) P-C4' energy: -85.233 flat angles C4'-P-C4' energy: -98.020 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -116.309 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1501.623501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.623501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.242449 (E_RNA) where: Base-Base interactions energy: -1080.428 where: short stacking energy: -443.255 Base-Backbone interact. energy: 0.124 local terms energy: -429.938133 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -80.948 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -63.433 tors. eta vs tors. theta energy: -129.310 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1433.846138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.846138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.450484 (E_RNA) where: Base-Base interactions energy: -1032.216 where: short stacking energy: -394.887 Base-Backbone interact. energy: -2.731 local terms energy: -403.503053 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -83.333 flat angles C4'-P-C4' energy: -78.689 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -114.331 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1383.902780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.902780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.550575 (E_RNA) where: Base-Base interactions energy: -994.288 where: short stacking energy: -388.840 Base-Backbone interact. energy: 1.470 local terms energy: -399.732823 where: bonds (distance) C4'-P energy: -77.808 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -110.414 Dist. restrs. and SS energy: 8.648 (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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1333.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.781452 (E_RNA) where: Base-Base interactions energy: -953.224 where: short stacking energy: -392.208 Base-Backbone interact. energy: 2.759 local terms energy: -392.316343 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -77.282 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1304.194088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.194088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.610966 (E_RNA) where: Base-Base interactions energy: -934.386 where: short stacking energy: -375.398 Base-Backbone interact. energy: 0.469 local terms energy: -373.694130 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -94.867 flat angles P-C4'-P energy: -62.855 tors. eta vs tors. theta energy: -100.614 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1222.697046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.697046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.549842 (E_RNA) where: Base-Base interactions energy: -884.475 where: short stacking energy: -345.215 Base-Backbone interact. energy: -2.816 local terms energy: -342.258194 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -77.982 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1169.493553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.493553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.529931 (E_RNA) where: Base-Base interactions energy: -845.618 where: short stacking energy: -332.804 Base-Backbone interact. energy: -0.834 local terms energy: -328.077701 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1593.039026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.039026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.718423 (E_RNA) where: Base-Base interactions energy: -1128.821 where: short stacking energy: -459.415 Base-Backbone interact. energy: 2.075 local terms energy: -466.972141 where: bonds (distance) C4'-P energy: -86.471 bonds (distance) P-C4' energy: -88.439 flat angles C4'-P-C4' energy: -92.655 flat angles P-C4'-P energy: -70.054 tors. eta vs tors. theta energy: -129.354 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1570.033069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.033069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.945615 (E_RNA) where: Base-Base interactions energy: -1149.117 where: short stacking energy: -445.374 Base-Backbone interact. energy: -2.060 local terms energy: -419.767803 where: bonds (distance) C4'-P energy: -80.715 bonds (distance) P-C4' energy: -66.448 flat angles C4'-P-C4' energy: -93.441 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -115.700 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1528.518417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.518417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.755646 (E_RNA) where: Base-Base interactions energy: -1072.452 where: short stacking energy: -448.436 Base-Backbone interact. energy: -1.271 local terms energy: -461.031706 where: bonds (distance) C4'-P energy: -87.371 bonds (distance) P-C4' energy: -83.073 flat angles C4'-P-C4' energy: -94.255 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -130.660 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1509.339722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.339722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.458753 (E_RNA) where: Base-Base interactions energy: -1091.748 where: short stacking energy: -429.800 Base-Backbone interact. energy: -2.389 local terms energy: -417.321485 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -74.789 flat angles C4'-P-C4' energy: -93.462 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -124.337 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1439.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.823778 (E_RNA) where: Base-Base interactions energy: -1065.407 where: short stacking energy: -424.442 Base-Backbone interact. energy: -0.968 local terms energy: -376.448828 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -113.180 Dist. restrs. and SS energy: 2.909 (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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1441.612865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.612865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.501739 (E_RNA) where: Base-Base interactions energy: -1052.103 where: short stacking energy: -433.299 Base-Backbone interact. energy: 1.691 local terms energy: -403.089137 where: bonds (distance) C4'-P energy: -76.335 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -82.918 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 11.889 (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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1347.772495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.772495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.778177 (E_RNA) where: Base-Base interactions energy: -935.096 where: short stacking energy: -392.593 Base-Backbone interact. energy: -0.125 local terms energy: -416.557206 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -94.487 flat angles P-C4'-P energy: -64.093 tors. eta vs tors. theta energy: -113.320 Dist. restrs. and SS energy: 4.006 (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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1311.001436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.001436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.787810 (E_RNA) where: Base-Base interactions energy: -936.259 where: short stacking energy: -377.942 Base-Backbone interact. energy: -0.208 local terms energy: -383.321077 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -77.459 flat angles C4'-P-C4' energy: -86.510 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -102.415 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1244.590621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.590621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.896911 (E_RNA) where: Base-Base interactions energy: -894.945 where: short stacking energy: -353.343 Base-Backbone interact. energy: -1.883 local terms energy: -351.069275 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1117.498880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.498880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.746366 (E_RNA) where: Base-Base interactions energy: -815.059 where: short stacking energy: -328.884 Base-Backbone interact. energy: -2.756 local terms energy: -309.931616 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: 10.247 (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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1628.572762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.572762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.287856 (E_RNA) where: Base-Base interactions energy: -1157.590 where: short stacking energy: -487.727 Base-Backbone interact. energy: -3.191 local terms energy: -468.506878 where: bonds (distance) C4'-P energy: -75.716 bonds (distance) P-C4' energy: -96.874 flat angles C4'-P-C4' energy: -96.695 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -135.375 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1572.383918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.383918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.277364 (E_RNA) where: Base-Base interactions energy: -1123.492 where: short stacking energy: -437.531 Base-Backbone interact. energy: -1.291 local terms energy: -450.494154 where: bonds (distance) C4'-P energy: -72.778 bonds (distance) P-C4' energy: -91.619 flat angles C4'-P-C4' energy: -98.472 flat angles P-C4'-P energy: -67.574 tors. eta vs tors. theta energy: -120.050 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1518.137702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.137702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.658634 (E_RNA) where: Base-Base interactions energy: -1086.523 where: short stacking energy: -443.369 Base-Backbone interact. energy: 6.874 local terms energy: -441.009953 where: bonds (distance) C4'-P energy: -84.570 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -95.293 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -124.467 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1542.201826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.201826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.932855 (E_RNA) where: Base-Base interactions energy: -1109.867 where: short stacking energy: -458.547 Base-Backbone interact. energy: 2.381 local terms energy: -439.447510 where: bonds (distance) C4'-P energy: -76.128 bonds (distance) P-C4' energy: -84.420 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -133.398 Dist. restrs. and SS energy: 4.731 (S_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: 415 Temperature: 1.100000 Total energy: -1422.651433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.651433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.718225 (E_RNA) where: Base-Base interactions energy: -1020.317 where: short stacking energy: -415.491 Base-Backbone interact. energy: -0.874 local terms energy: -411.527315 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -84.640 flat angles C4'-P-C4' energy: -94.745 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -114.334 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1407.700612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.700612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.059611 (E_RNA) where: Base-Base interactions energy: -1005.287 where: short stacking energy: -395.845 Base-Backbone interact. energy: -5.731 local terms energy: -400.041099 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -89.820 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -120.083 Dist. restrs. and SS energy: 3.359 (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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1399.070669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.070669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.580513 (E_RNA) where: Base-Base interactions energy: -988.191 where: short stacking energy: -404.416 Base-Backbone interact. energy: -2.184 local terms energy: -416.205764 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -79.732 flat angles C4'-P-C4' energy: -84.318 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -121.901 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1307.444653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.451743 (E_RNA) where: Base-Base interactions energy: -944.043 where: short stacking energy: -384.403 Base-Backbone interact. energy: 0.857 local terms energy: -373.265713 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -103.541 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1249.384506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.384506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.706460 (E_RNA) where: Base-Base interactions energy: -910.619 where: short stacking energy: -355.232 Base-Backbone interact. energy: -0.690 local terms energy: -341.396819 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -99.997 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1176.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.834696 (E_RNA) where: Base-Base interactions energy: -854.755 where: short stacking energy: -335.111 Base-Backbone interact. energy: 3.691 local terms energy: -333.770552 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1614.387144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.387144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.217730 (E_RNA) where: Base-Base interactions energy: -1153.376 where: short stacking energy: -462.877 Base-Backbone interact. energy: -1.412 local terms energy: -460.430298 where: bonds (distance) C4'-P energy: -87.485 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -94.845 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -131.185 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1571.039396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.039396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.663271 (E_RNA) where: Base-Base interactions energy: -1116.633 where: short stacking energy: -435.767 Base-Backbone interact. energy: -1.913 local terms energy: -453.117119 where: bonds (distance) C4'-P energy: -82.533 bonds (distance) P-C4' energy: -85.707 flat angles C4'-P-C4' energy: -97.794 flat angles P-C4'-P energy: -63.419 tors. eta vs tors. theta energy: -123.664 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1535.504079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.504079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.192875 (E_RNA) where: Base-Base interactions energy: -1090.410 where: short stacking energy: -446.118 Base-Backbone interact. energy: 0.202 local terms energy: -447.985399 where: bonds (distance) C4'-P energy: -87.288 bonds (distance) P-C4' energy: -81.400 flat angles C4'-P-C4' energy: -90.841 flat angles P-C4'-P energy: -63.111 tors. eta vs tors. theta energy: -125.346 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1529.404993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.404993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.899439 (E_RNA) where: Base-Base interactions energy: -1086.289 where: short stacking energy: -450.603 Base-Backbone interact. energy: 1.206 local terms energy: -448.816995 where: bonds (distance) C4'-P energy: -77.164 bonds (distance) P-C4' energy: -93.446 flat angles C4'-P-C4' energy: -94.694 flat angles P-C4'-P energy: -61.425 tors. eta vs tors. theta energy: -122.089 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1424.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.917907 (E_RNA) where: Base-Base interactions energy: -1041.061 where: short stacking energy: -398.814 Base-Backbone interact. energy: -2.149 local terms energy: -384.708242 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -85.164 flat angles P-C4'-P energy: -62.513 tors. eta vs tors. theta energy: -100.952 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1390.249109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.249109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.892989 (E_RNA) where: Base-Base interactions energy: -1001.268 where: short stacking energy: -425.135 Base-Backbone interact. energy: -2.092 local terms energy: -391.533339 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -86.397 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -112.449 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1362.246991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.246991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.032394 (E_RNA) where: Base-Base interactions energy: -977.851 where: short stacking energy: -404.663 Base-Backbone interact. energy: -2.159 local terms energy: -392.022430 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -79.854 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -114.088 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1284.792526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.792526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.322677 (E_RNA) where: Base-Base interactions energy: -915.326 where: short stacking energy: -357.634 Base-Backbone interact. energy: -0.978 local terms energy: -374.018554 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -82.205 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -95.419 Dist. restrs. and SS energy: 5.530 (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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1237.564432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.564432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.372129 (E_RNA) where: Base-Base interactions energy: -904.169 where: short stacking energy: -352.520 Base-Backbone interact. energy: 1.811 local terms energy: -344.013946 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -76.873 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -82.909 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1166.715713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.715713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.143974 (E_RNA) where: Base-Base interactions energy: -845.856 where: short stacking energy: -309.860 Base-Backbone interact. energy: 1.741 local terms energy: -325.028673 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1612.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.375964 (E_RNA) where: Base-Base interactions energy: -1134.320 where: short stacking energy: -463.664 Base-Backbone interact. energy: -3.480 local terms energy: -475.575549 where: bonds (distance) C4'-P energy: -88.754 bonds (distance) P-C4' energy: -84.717 flat angles C4'-P-C4' energy: -100.876 flat angles P-C4'-P energy: -69.326 tors. eta vs tors. theta energy: -131.903 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: 417 Temperature: 0.950000 Total energy: -1572.614250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.614250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.734703 (E_RNA) where: Base-Base interactions energy: -1124.523 where: short stacking energy: -453.127 Base-Backbone interact. energy: -1.197 local terms energy: -448.015359 where: bonds (distance) C4'-P energy: -91.061 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -85.966 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -122.346 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1526.802550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.802550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.211917 (E_RNA) where: Base-Base interactions energy: -1102.004 where: short stacking energy: -466.567 Base-Backbone interact. energy: -1.233 local terms energy: -424.974456 where: bonds (distance) C4'-P energy: -73.071 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -95.660 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -119.967 Dist. restrs. and SS energy: 1.409 (S_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: 417 Temperature: 1.050000 Total energy: -1444.502750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.502750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.397131 (E_RNA) where: Base-Base interactions energy: -1037.282 where: short stacking energy: -407.496 Base-Backbone interact. energy: -0.388 local terms energy: -413.726956 where: bonds (distance) C4'-P energy: -79.996 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -94.413 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -108.569 Dist. restrs. and SS energy: 6.894 (S_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: 417 Temperature: 1.100000 Total energy: -1456.048108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.048108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.611736 (E_RNA) where: Base-Base interactions energy: -1062.319 where: short stacking energy: -407.123 Base-Backbone interact. energy: -2.308 local terms energy: -392.984549 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -81.454 flat angles C4'-P-C4' energy: -89.981 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -107.320 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1392.845176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.845176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.505362 (E_RNA) where: Base-Base interactions energy: -1007.940 where: short stacking energy: -401.676 Base-Backbone interact. energy: -2.574 local terms energy: -384.991554 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -96.544 flat angles P-C4'-P energy: -66.451 tors. eta vs tors. theta energy: -105.337 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1360.133339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.133339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.451190 (E_RNA) where: Base-Base interactions energy: -985.869 where: short stacking energy: -403.108 Base-Backbone interact. energy: -0.985 local terms energy: -381.596781 where: bonds (distance) C4'-P energy: -75.012 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -103.820 Dist. restrs. and SS energy: 8.318 (S_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: 417 Temperature: 1.250000 Total energy: -1301.460866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.460866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.827671 (E_RNA) where: Base-Base interactions energy: -953.195 where: short stacking energy: -389.826 Base-Backbone interact. energy: 1.149 local terms energy: -356.782159 where: bonds (distance) C4'-P energy: -70.981 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -99.392 Dist. restrs. and SS energy: 7.367 (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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1255.689193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.689193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.216661 (E_RNA) where: Base-Base interactions energy: -907.963 where: short stacking energy: -353.979 Base-Backbone interact. energy: -2.263 local terms energy: -348.991057 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -75.977 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -88.212 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1172.963570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.963570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.883081 (E_RNA) where: Base-Base interactions energy: -853.376 where: short stacking energy: -327.871 Base-Backbone interact. energy: -1.710 local terms energy: -325.796452 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -91.060 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1615.067592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.067592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.831030 (E_RNA) where: Base-Base interactions energy: -1159.910 where: short stacking energy: -459.092 Base-Backbone interact. energy: -1.837 local terms energy: -454.083256 where: bonds (distance) C4'-P energy: -78.755 bonds (distance) P-C4' energy: -85.655 flat angles C4'-P-C4' energy: -93.788 flat angles P-C4'-P energy: -68.511 tors. eta vs tors. theta energy: -127.375 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1574.097713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.097713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.670210 (E_RNA) where: Base-Base interactions energy: -1121.090 where: short stacking energy: -465.185 Base-Backbone interact. energy: -4.798 local terms energy: -453.781660 where: bonds (distance) C4'-P energy: -81.739 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -95.667 flat angles P-C4'-P energy: -66.398 tors. eta vs tors. theta energy: -133.321 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1550.101635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.101635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.556963 (E_RNA) where: Base-Base interactions energy: -1116.726 where: short stacking energy: -447.147 Base-Backbone interact. energy: 0.806 local terms energy: -436.636644 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -65.977 tors. eta vs tors. theta energy: -119.608 Dist. restrs. and SS energy: 2.455 (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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1470.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.299029 (E_RNA) where: Base-Base interactions energy: -1064.499 where: short stacking energy: -421.067 Base-Backbone interact. energy: -0.662 local terms energy: -408.138467 where: bonds (distance) C4'-P energy: -80.178 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -84.087 flat angles P-C4'-P energy: -61.154 tors. eta vs tors. theta energy: -111.436 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1426.144364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.144364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.509029 (E_RNA) where: Base-Base interactions energy: -1009.619 where: short stacking energy: -394.568 Base-Backbone interact. energy: -0.272 local terms energy: -417.618064 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -88.059 flat angles C4'-P-C4' energy: -85.413 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1446.683672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.683672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.804728 (E_RNA) where: Base-Base interactions energy: -1044.409 where: short stacking energy: -425.428 Base-Backbone interact. energy: -1.901 local terms energy: -401.494724 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -83.734 flat angles P-C4'-P energy: -61.987 tors. eta vs tors. theta energy: -110.907 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1401.169185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.169185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.044070 (E_RNA) where: Base-Base interactions energy: -992.797 where: short stacking energy: -394.112 Base-Backbone interact. energy: -1.796 local terms energy: -409.450942 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -81.879 flat angles P-C4'-P energy: -68.240 tors. eta vs tors. theta energy: -112.926 Dist. restrs. and SS energy: 2.875 (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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1330.309307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.309307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.558215 (E_RNA) where: Base-Base interactions energy: -947.997 where: short stacking energy: -377.497 Base-Backbone interact. energy: 2.740 local terms energy: -391.300879 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -111.750 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1237.752079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.752079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.734020 (E_RNA) where: Base-Base interactions energy: -882.793 where: short stacking energy: -349.785 Base-Backbone interact. energy: 3.641 local terms energy: -360.581639 where: bonds (distance) C4'-P energy: -78.731 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -90.686 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1213.133612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.133612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.836530 (E_RNA) where: Base-Base interactions energy: -897.461 where: short stacking energy: -338.022 Base-Backbone interact. energy: -1.515 local terms energy: -324.859630 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -74.513 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1605.941754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.941754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.806935 (E_RNA) where: Base-Base interactions energy: -1151.412 where: short stacking energy: -472.758 Base-Backbone interact. energy: -2.894 local terms energy: -452.500572 where: bonds (distance) C4'-P energy: -76.552 bonds (distance) P-C4' energy: -86.618 flat angles C4'-P-C4' energy: -98.916 flat angles P-C4'-P energy: -64.043 tors. eta vs tors. theta energy: -126.372 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1560.204408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.204408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.632569 (E_RNA) where: Base-Base interactions energy: -1082.917 where: short stacking energy: -444.924 Base-Backbone interact. energy: -1.662 local terms energy: -480.053409 where: bonds (distance) C4'-P energy: -88.126 bonds (distance) P-C4' energy: -93.584 flat angles C4'-P-C4' energy: -99.618 flat angles P-C4'-P energy: -75.230 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1547.357341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.357341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.189809 (E_RNA) where: Base-Base interactions energy: -1099.284 where: short stacking energy: -462.391 Base-Backbone interact. energy: 0.130 local terms energy: -450.035879 where: bonds (distance) C4'-P energy: -84.051 bonds (distance) P-C4' energy: -82.339 flat angles C4'-P-C4' energy: -96.090 flat angles P-C4'-P energy: -64.610 tors. eta vs tors. theta energy: -122.947 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1511.866246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.866246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.552474 (E_RNA) where: Base-Base interactions energy: -1094.783 where: short stacking energy: -424.797 Base-Backbone interact. energy: 0.771 local terms energy: -421.540185 where: bonds (distance) C4'-P energy: -76.853 bonds (distance) P-C4' energy: -75.494 flat angles C4'-P-C4' energy: -95.780 flat angles P-C4'-P energy: -60.335 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1455.227721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.227721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.109512 (E_RNA) where: Base-Base interactions energy: -1041.213 where: short stacking energy: -413.760 Base-Backbone interact. energy: 0.292 local terms energy: -416.188476 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -123.177 Dist. restrs. and SS energy: 1.882 (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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1447.960849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.960849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.485212 (E_RNA) where: Base-Base interactions energy: -1043.979 where: short stacking energy: -401.863 Base-Backbone interact. energy: 0.401 local terms energy: -407.907040 where: bonds (distance) C4'-P energy: -86.069 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -88.254 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -114.357 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1355.122300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.122300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.739136 (E_RNA) where: Base-Base interactions energy: -982.168 where: short stacking energy: -388.965 Base-Backbone interact. energy: -1.721 local terms energy: -377.850021 where: bonds (distance) C4'-P energy: -74.257 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -79.704 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -108.589 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1335.081373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.081373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.960253 (E_RNA) where: Base-Base interactions energy: -958.031 where: short stacking energy: -410.634 Base-Backbone interact. energy: 2.166 local terms energy: -386.095341 where: bonds (distance) C4'-P energy: -71.875 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -107.775 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1237.140558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.140558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.511760 (E_RNA) where: Base-Base interactions energy: -903.294 where: short stacking energy: -362.160 Base-Backbone interact. energy: -0.863 local terms energy: -340.355118 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1196.015585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.015585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.236750 (E_RNA) where: Base-Base interactions energy: -871.100 where: short stacking energy: -344.198 Base-Backbone interact. energy: -2.758 local terms energy: -329.378811 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -86.083 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1604.231190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.231190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.643614 (E_RNA) where: Base-Base interactions energy: -1135.275 where: short stacking energy: -450.731 Base-Backbone interact. energy: -5.125 local terms energy: -465.243985 where: bonds (distance) C4'-P energy: -81.490 bonds (distance) P-C4' energy: -93.903 flat angles C4'-P-C4' energy: -98.129 flat angles P-C4'-P energy: -66.388 tors. eta vs tors. theta energy: -125.334 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: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1600.606548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.606548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.403910 (E_RNA) where: Base-Base interactions energy: -1125.872 where: short stacking energy: -453.791 Base-Backbone interact. energy: -1.295 local terms energy: -474.237120 where: bonds (distance) C4'-P energy: -83.262 bonds (distance) P-C4' energy: -94.006 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -69.804 tors. eta vs tors. theta energy: -130.861 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1533.029606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.029606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.793832 (E_RNA) where: Base-Base interactions energy: -1109.762 where: short stacking energy: -432.733 Base-Backbone interact. energy: -0.766 local terms energy: -427.265888 where: bonds (distance) C4'-P energy: -74.023 bonds (distance) P-C4' energy: -80.280 flat angles C4'-P-C4' energy: -96.299 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -113.387 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1509.280648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.280648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.628876 (E_RNA) where: Base-Base interactions energy: -1082.682 where: short stacking energy: -433.440 Base-Backbone interact. energy: 0.416 local terms energy: -428.362355 where: bonds (distance) C4'-P energy: -79.196 bonds (distance) P-C4' energy: -74.361 flat angles C4'-P-C4' energy: -95.899 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -120.661 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1507.105311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.105311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.045751 (E_RNA) where: Base-Base interactions energy: -1087.767 where: short stacking energy: -442.698 Base-Backbone interact. energy: -0.646 local terms energy: -420.633110 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -89.693 flat angles P-C4'-P energy: -61.952 tors. eta vs tors. theta energy: -125.021 Dist. restrs. and SS energy: 1.940 (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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1402.147695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.147695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.077688 (E_RNA) where: Base-Base interactions energy: -1022.970 where: short stacking energy: -406.297 Base-Backbone interact. energy: -2.731 local terms energy: -379.377343 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -115.103 Dist. restrs. and SS energy: 2.930 (S_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: 420 Temperature: 1.200000 Total energy: -1351.603038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.076253 (E_RNA) where: Base-Base interactions energy: -983.683 where: short stacking energy: -387.868 Base-Backbone interact. energy: 0.323 local terms energy: -374.715805 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -83.284 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: 6.473 (S_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: 420 Temperature: 1.250000 Total energy: -1335.277259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.277259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.795134 (E_RNA) where: Base-Base interactions energy: -962.428 where: short stacking energy: -386.090 Base-Backbone interact. energy: -1.395 local terms energy: -373.972150 where: bonds (distance) C4'-P energy: -77.009 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -82.733 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1196.657420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.657420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.379944 (E_RNA) where: Base-Base interactions energy: -868.774 where: short stacking energy: -334.535 Base-Backbone interact. energy: -0.281 local terms energy: -338.325523 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1239.152460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.152460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.976538 (E_RNA) where: Base-Base interactions energy: -896.080 where: short stacking energy: -351.121 Base-Backbone interact. energy: 0.324 local terms energy: -355.219930 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -58.309 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: 11.824 (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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1612.436367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.436367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.308475 (E_RNA) where: Base-Base interactions energy: -1153.532 where: short stacking energy: -467.985 Base-Backbone interact. energy: -0.052 local terms energy: -459.723723 where: bonds (distance) C4'-P energy: -79.500 bonds (distance) P-C4' energy: -87.713 flat angles C4'-P-C4' energy: -93.393 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -132.362 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1590.411468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.411468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.020283 (E_RNA) where: Base-Base interactions energy: -1158.694 where: short stacking energy: -460.872 Base-Backbone interact. energy: -3.192 local terms energy: -431.134012 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -85.015 flat angles C4'-P-C4' energy: -98.548 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -124.430 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1512.838236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.838236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.213896 (E_RNA) where: Base-Base interactions energy: -1087.513 where: short stacking energy: -435.690 Base-Backbone interact. energy: -5.485 local terms energy: -423.215762 where: bonds (distance) C4'-P energy: -74.326 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -93.104 flat angles P-C4'-P energy: -60.175 tors. eta vs tors. theta energy: -120.376 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1511.537312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.537312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.444014 (E_RNA) where: Base-Base interactions energy: -1098.889 where: short stacking energy: -453.010 Base-Backbone interact. energy: -2.734 local terms energy: -411.821073 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -78.456 flat angles C4'-P-C4' energy: -94.419 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -118.319 Dist. restrs. and SS energy: 1.907 (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: 421 Temperature: 1.100000 Total energy: -1444.965517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.965517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.264487 (E_RNA) where: Base-Base interactions energy: -1036.726 where: short stacking energy: -407.291 Base-Backbone interact. energy: 4.729 local terms energy: -414.267524 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -91.600 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -111.102 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1425.616886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.616886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.965454 (E_RNA) where: Base-Base interactions energy: -1015.342 where: short stacking energy: -402.794 Base-Backbone interact. energy: -1.126 local terms energy: -416.497600 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -118.439 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1362.443881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.443881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.097378 (E_RNA) where: Base-Base interactions energy: -980.991 where: short stacking energy: -414.481 Base-Backbone interact. energy: 1.478 local terms energy: -390.584358 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -112.268 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1273.703178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.703178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.190432 (E_RNA) where: Base-Base interactions energy: -922.998 where: short stacking energy: -364.594 Base-Backbone interact. energy: 0.143 local terms energy: -360.335980 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -97.343 Dist. restrs. and SS energy: 9.487 (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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1302.984452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.984452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.650327 (E_RNA) where: Base-Base interactions energy: -939.579 where: short stacking energy: -373.108 Base-Backbone interact. energy: -0.839 local terms energy: -367.231683 where: bonds (distance) C4'-P energy: -80.225 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -105.814 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1224.712106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.712106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.569315 (E_RNA) where: Base-Base interactions energy: -885.233 where: short stacking energy: -354.904 Base-Backbone interact. energy: -1.261 local terms energy: -345.075104 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -74.076 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -100.774 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1620.207394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.207394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.934135 (E_RNA) where: Base-Base interactions energy: -1151.516 where: short stacking energy: -463.552 Base-Backbone interact. energy: 0.224 local terms energy: -471.641884 where: bonds (distance) C4'-P energy: -78.598 bonds (distance) P-C4' energy: -94.442 flat angles C4'-P-C4' energy: -96.293 flat angles P-C4'-P energy: -75.292 tors. eta vs tors. theta energy: -127.018 Dist. restrs. and SS energy: 2.727 (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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1596.686773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.686773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.277741 (E_RNA) where: Base-Base interactions energy: -1142.083 where: short stacking energy: -474.080 Base-Backbone interact. energy: 2.466 local terms energy: -465.660067 where: bonds (distance) C4'-P energy: -80.358 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -94.165 flat angles P-C4'-P energy: -66.400 tors. eta vs tors. theta energy: -132.256 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1544.079999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.079999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.317848 (E_RNA) where: Base-Base interactions energy: -1117.149 where: short stacking energy: -442.895 Base-Backbone interact. energy: -0.880 local terms energy: -427.288227 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -78.723 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -124.858 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1483.015015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.015015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.747203 (E_RNA) where: Base-Base interactions energy: -1077.992 where: short stacking energy: -428.767 Base-Backbone interact. energy: -0.841 local terms energy: -411.913685 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -83.412 flat angles C4'-P-C4' energy: -92.830 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -113.055 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1455.704682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.704682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.989087 (E_RNA) where: Base-Base interactions energy: -1041.046 where: short stacking energy: -438.019 Base-Backbone interact. energy: -0.070 local terms energy: -421.873638 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -79.620 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -63.496 tors. eta vs tors. theta energy: -120.148 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1433.399740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.399740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.181532 (E_RNA) where: Base-Base interactions energy: -1025.156 where: short stacking energy: -401.468 Base-Backbone interact. energy: -2.392 local terms energy: -407.633189 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -76.900 flat angles C4'-P-C4' energy: -96.763 flat angles P-C4'-P energy: -54.071 tors. eta vs tors. theta energy: -107.650 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1359.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.794562 (E_RNA) where: Base-Base interactions energy: -960.437 where: short stacking energy: -383.910 Base-Backbone interact. energy: -2.083 local terms energy: -401.274734 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -94.592 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -110.001 Dist. restrs. and SS energy: 4.486 (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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1238.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.031080 (E_RNA) where: Base-Base interactions energy: -902.442 where: short stacking energy: -353.398 Base-Backbone interact. energy: -0.888 local terms energy: -338.700785 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -94.839 Dist. restrs. and SS energy: 3.386 (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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1256.764674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.764674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.904051 (E_RNA) where: Base-Base interactions energy: -913.487 where: short stacking energy: -378.943 Base-Backbone interact. energy: 4.898 local terms energy: -353.315578 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 5.139 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1229.654668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.654668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.402648 (E_RNA) where: Base-Base interactions energy: -894.754 where: short stacking energy: -359.133 Base-Backbone interact. energy: 8.809 local terms energy: -359.457876 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -75.083 flat angles C4'-P-C4' energy: -77.056 flat angles P-C4'-P energy: -55.371 tors. eta vs tors. theta energy: -93.824 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/8uo6-4bf424ce_01 DONE DONE